EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000

XY Liu; J. B. Adams

doi:10.25950/3f4d32ac

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EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000

Interatomic potential for Aluminum (Al), Magnesium (Mg).
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Title A single sentence description.	EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	EAM potential for the Al-Mg system developed by Liu and Adams (1998) using the force-matching method. The potential is designed to study segregation of Mg to grain boundaries in Al.
Species The supported atomic species.	Al, Mg
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None
Content Origin	NIST IPRP (https://www.ctcms.nist.gov/potentials/Al.html#Al-Mg). Note: The parameter file was modified replacing Fortran double precision notation with standard exponential notation.

Contributor	Ellad B. Tadmor
Maintainer	Ellad B. Tadmor
Developer	XY Liu J. B. Adams
Published on KIM	2018
How to Cite	This Model originally published in [1] is archived in OpenKIM [2-5]. [1] Liu X-Y, Adams JB. Grain-boundary segregation in Al–10%Mg alloys at hot working temperatures. Acta Materialia. 1998;46(10):3467–76. doi:10.1016/S1359-6454(98)00038-X — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information. [2] Liu XY, Adams JB. EAM potential (LAMMPS cubic hermite tabulation) for the Al-Mg system developed by Liu and Adams (1998) v000. OpenKIM; 2018. doi:10.25950/3f4d32ac [3] Foiles SM, Baskes MI, Daw MS, Plimpton SJ. EAM Model Driver for tabulated potentials with cubic Hermite spline interpolation as used in LAMMPS v005. OpenKIM; 2018. doi:10.25950/68defa36 [4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6 [5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a Click here to download the above citation in BibTeX format.
Citations This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on. The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel. The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied. The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP). Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis. OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.	This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information. 97 Citations (65 used) Show Model Used Show All Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the . A. de Vaucorbeil, C. Sinclair, and W. Poole, “Atomistic insights into cluster strengthening in aluminum alloys,” Materialia. 2018. link Times cited: 12 T. P. Matson and C. Schuh, “Atomistic Assessment of Solute-Solute Interactions during Grain Boundary Segregation,” Nanomaterials. 2021. link Times cited: 7 Abstract: Grain boundary solute segregation is becoming increasingly c… read more Abstract: Grain boundary solute segregation is becoming increasingly common as a means of stabilizing nanocrystalline alloys. Thermodynamic models for grain boundary segregation have recently revealed the need for spectral information, i.e., the full distribution of environments available at the grain boundary during segregation, in order to capture the essential physics of the problem for complex systems like nanocrystalline materials. However, there has been only one proposed method of extending spectral segregation models beyond the dilute limit, and it is based on simple, fitted parameters that are not atomistically informed. In this work, we present a physically motived atomistic method to measure the full distribution of solute-solute interaction energies at the grain boundaries in a polycrystalline environment. We then cast the results into a simple thermodynamic model, analyze the Al(Mg) system as a case study, and demonstrate strong agreement with physically rigorous hybrid Monte Carlo/molecular statics simulations. This approach provides a means of rapidly measuring key interactions for non-dilute grain boundary segregation for any system with an interatomic potential. read less P. Polyakova, J. A. Pukhacheva, S. Shcherbinin, J. Baimova, and R. Mulyukov, “Fabrication of Magnesium-Aluminum Composites under High-Pressure Torsion: Atomistic Simulation,” Applied Sciences. 2021. link Times cited: 3 Abstract: The aluminum–magnesium (Al–Mg) composite materials possess a… read more Abstract: The aluminum–magnesium (Al–Mg) composite materials possess a large potential value in practical application due to their excellent properties. Molecular dynamics with the embedded atom method potentials is applied to study Al–Mg interface bonding during deformation-temperature treatment. The study of fabrication techniques to obtain composites with improved mechanical properties, and dynamics and kinetics of atom mixture are of high importance. The loading scheme used in the present work is the simplification of the scenario, experimentally observed previously to obtain Al–Cu and Al–Nb composites. It is shown that shear strain has a crucial role in the mixture process. The results indicated that the symmetrical atomic movement occurred in the Mg–Al interface during deformation. Tensile tests showed that fracture occurred in the Mg part of the final composite sample, which means that the interlayer region where the mixing of Mg, and Al atoms observed is much stronger than the pure Mg part. read less P.-A. Geslin and D. Rodney, “Microelasticity model of random alloys. Part I: mean square displacements and stresses,” Journal of The Mechanics and Physics of Solids. 2021. link Times cited: 15 E. Christiansen, I. G. Ringdalen, R. Bjørge, C. Marioara, and R. Holmestad, “Multislice image simulations of sheared needle-like precipitates in an Al-Mg-Si alloy.,” Journal of microscopy. 2020. link Times cited: 2 Abstract: The image contrast of sheared needle-like β'' prec… read more Abstract: The image contrast of sheared needle-like β'' precipitates in the Al-Mg-Si alloy system is investigated with respect to shear-plane positions, the number of shear-planes, and the active matrix slip systems through multislice transmission electron microscopy image simulations and the frozen phonon approximation. It is found that ADF STEM images are mostly affected by shear-planes within a distance ∼ 6-18 unit cells from the specimen surface, while about 5-10 equidistant shear-planes are required to produce clear differences in HRTEM images. The contrast of the images is affected by the Burgers vector of the slip, but not the slip plane. The simulation results are discussed and compared to experimental data. This article is protected by copyright. All rights reserved. read less G. Zu and S. Groh, “Effect of segregated alloying element on the intrinsic fracture behavior of Mg,” Theoretical and Applied Fracture Mechanics. 2016. link Times cited: 3 S. Chen, D. Rittel, and D. Mordehai, “A Percolative Deformation Process Between Nanograins Promotes Dynamic Shear Localization,” Materials Research Letters. 2015. link Times cited: 3 Abstract: Shear localization is an important failure mechanism in crys… read more Abstract: Shear localization is an important failure mechanism in crystalline solid materials. However, while nanograins (NGs) are universally observed in shear bands, their connection with the formation of the bands is not clear yet. Based on molecular dynamics (MD) simulations, we propose that the shear localization evolves as a percolative process of deformation zones between NGs. The presence of NGs is a necessary condition to relieve some of the elastic energy by dislocation emission and absorption. Moreover, the density and spatial arrangement of those grains are of prime importance to accelerate or delay the formation of a strong localization path. read less Q. Wei, X.-Y. Liu, and A. Misra, “Observation of continuous and reversible bcc–fcc phase transformation in Ag/V multilayers,” Applied Physics Letters. 2011. link Times cited: 19 Abstract: A continuous and reversible bcc–fcc phase transformation via… read more Abstract: A continuous and reversible bcc–fcc phase transformation via a rotation of bcc{110} or fcc{111} planes is observed in the Bain orientation relationship in a sputter deposited V/Ag multilayers using high resolution transmission electron microscopy and analyzed using molecular dynamics simulations. As a result of the continuous phase transformation, an intermediate bct phase connecting the bcc and fcc phases coexists, giving rise to the Bain path. The periodic displacement of atoms occurs in every two adjacent Ag and V layers. The alternating shear stress created by misfit strain is responsible for generating such transformation. read less N. Du, Y. Qi, P. Krajewski, and A. Bower, “The Effect of Solute Atoms on Aluminum Grain Boundary Sliding at Elevated Temperature,” Metallurgical and Materials Transactions A. 2011. link Times cited: 28 J. Uan and C.-C. Chang, “Gallium-induced magnesium enrichment on grain boundary and the gallium effect on degradation of tensile properties of aluminum alloys,” Metallurgical and Materials Transactions A. 2006. link Times cited: 14 A. Landa, P. Wynblatt, D. J. Siegel, J. B. Adams, O. Mryasov, and X. Liu, “DEVELOPMENT OF GLUE-TYPE POTENTIALS FOR THE Al-Pb SYSTEM: PHASE DIAGRAM CALCULATION,” Acta Materialia. 2000. link Times cited: 67 E. Christiansen et al., “Detailed investigation of the shearing mechanism of β’ precipitates in Al-Mg-Si alloys.” 2020. link Times cited: 7 Abstract: The mechanism behind shearing of β′′ precipitates in Al-Mg-S… read more Abstract: The mechanism behind shearing of β′′ precipitates in Al-Mg-Si alloys during deformation is investigated by applying advanced transmission electron microscopy (TEM) techniques and frozen phonon multislice TEM image simulations on a selection of shearing configurations. In particular, the results indicate that the needle-like precipitates are sheared several times in single matrix Burgers vector steps. The multislice image simulations suggest that shearing events are most likely achieved in single Burgers vector steps, and there are some experimental evidence that the shearing planes are the matrix glide planes. read less A. Vaucorbeil, “On the origin of cluster strengthening in aluminum alloys.” 2015. link Times cited: 1 Abstract: Understanding the influence of atomic clusters formed during… read more Abstract: Understanding the influence of atomic clusters formed during natural aging in aluminum alloys is a key problem to control more effectively the strength of alloys both during their processing and life. The yield strength of these alloys is controlled by the interaction between dislocations and solute atoms, and clusters. An empirical scaling law relating the dislocation-obstacle interaction force with the size of clusters has been developed and successfully used to predict the yield stress of a cluster strengthened AA6111 industrial aluminum alloy. It is proposed that the strengthening effect captured by the scaling law could come from the geometrical rearrangement of solute atoms from a random distribution to a clustered distribution, and/or from the change in strength of individual obstacles. A modified areal glide model was employed to investigate the statistical problem of a dislocation moving through a set of clustered point obstacles in the glide plane. The results of these simulations suggest that the degree of clustering of solute atoms does not influence the critical resolved shear stress. Then, molecular statics simulations were used to investigate the origin of the change in strength of individual clusters, in the simple case of Al-Mg alloys. A model based on elastic interaction between the solute atoms/clusters and an edge dislocation was developed and demonstrated to give good predictions for the maximum pinning force of single solutes, dimers and trimers. Using a detailed analysis of the model and the molecular statics simulations, it was shown that the strength of clusters principally comes from the elastic interaction between dislocations and solute atoms forming the clusters. Further, the change of topology of clusters was found to not significantly affect their strength at least in the case of Mg clusters in aluminum. Finally, this model was employed to determine the strengthening contribution of distributions of single solutes, dimers and trimers in binary Al-Mg alloys. The strength was found to roughly depend linearly on the size of clusters, however, its slope is lower than in the case of the AA6111 alloy which predominately contains a combination of Mg-Mg and Mg-Si clusters. The possible reasons for this discrepancy are discussed. read less G. Shen et al., “Effects of heat treatment processes on the mechanical properties, microstructure evolution, and strengthening mechanisms of Al–Mg–Zn–Cu alloy,” Journal of Materials Research and Technology. 2023. link Times cited: 0 V. Menon, S. Das, V. Gavini, and L. Qi, “Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures,” Acta Materialia. 2023. link Times cited: 0 Y. Cui, K. Song, Y. Bao, Y. Zhu, Q. Liu, and P. Qian, “Effect of Cu and Mg co-segregation on the strength of the Al grain boundaries: A molecular dynamics simulation,” Computational Materials Science. 2023. link Times cited: 0 H. Zhang, D. Dai, L. Yuan, H. Liu, and D. Gu, “Temperature gradient induced tough-brittle transition behavior of a high-strength Al-4.2Mg-0.4Sc-0.2Zr alloy fabricated by laser powder bed fusion additive manufacturing,” Additive Manufacturing. 2023. link Times cited: 1 B. Sboui, D. Rodney, and P.-A. Geslin, “Elastic modelling of lattice distortions in concentrated random alloys,” Acta Materialia. 2023. link Times cited: 1 T. Lei, E. C. Hessong, D. Gianola, and T. Rupert, “Binary nanocrystalline alloys with strong glass forming interfacial regions: Complexion stability, segregation competition, and diffusion pathways,” Materials Characterization. 2023. link Times cited: 0 S. Wei, Y. Xu, Z. Han, Z. Li, and L. Xu, “Effect of microwave melting and subsequent rolling on the corrosion behavior and electrochemical properties of an aluminum anode using response surface methodology,” Ceramics International. 2023. link Times cited: 0 J. F. Troncoso, Y. Hu, N. M. della Ventura, A. Sharma, X. Maeder, and V. Turlo, “Machine learning of twin/matrix interfaces from local stress field,” Computational Materials Science. 2023. link Times cited: 0 B. Waters, D. S. Karls, I. Nikiforov, R. Elliott, E. Tadmor, and B. Runnels, “Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework,” Computational Materials Science. 2022. link Times cited: 5 L. Zhang, Z.-H. Zhang, X. Zhang, and X. Huang, “Computational simulation of grain boundary segregation of solute atoms in nanocrystalline metals,” Journal of Materials Research and Technology. 2022. link Times cited: 4 F. Sasani, A. Taheri, and M. Pouranvari, “Correlation between microstructure and mechanical properties of AlMg6/CNT-Al composite produced by accumulative roll bonding process: Experimental and modelling analysis,” Materials Science and Engineering: A. 2022. link Times cited: 5 J. Qin, Z. Li, M. Ma, D. Yi, and B. Wang, “Diversity of intergranular corrosion and stress corrosion cracking for 5083 Al alloy with different grain sizes,” Transactions of Nonferrous Metals Society of China. 2022. link Times cited: 13 W. Ye, J. Hohl, M. Misra, Y. Liao, and L. Mushongera, “Grain boundary relaxation in doped nano-grained aluminum,” Materials Today Communications. 2021. link Times cited: 5 W. Ye, P. Kumar, M. Misra, and L. Mushongera, “Local damage in grain boundary stabilized nanocrystalline aluminum,” Materials Letters. 2021. link Times cited: 4 Y. Han, P. Chen, J. Zhu, H. Liu, and Y. Zhang, “Mechanical behavior of single layer MoS2 sheets with aligned defects under uniaxial tension,” Journal of Applied Physics. 2021. link Times cited: 6 Abstract: Compared with a single defect or randomly distributed defect… read more Abstract: Compared with a single defect or randomly distributed defects, aligned defects are widely found or artificially designed in structures to realize various functions. However, the mechanical behavior of transition metal dichalcogenides with aligned defects is still unclear, which restricts the blooming application in novel flexible nanodevices. Herein, we report the strength and fracture properties of single layer MoS2 (SLMoS2) sheets with aligned defects under uniaxial tension by numerical calculation and theoretical modeling. It is found that the increase of the number of defects and adjacent spacing leads to the decrease of critical strain as well as tensile strength of both pristine and kirigami MoS2 sheets. Three types of crack propagation phenomena are discovered, and an effective theoretical model is employed to uncover the underlying mechanism of crack deflection phenomenon in SLMoS2 sheets with aligned defects. These results provide important insights into mechanical behavior of SLMoS2 sheets and should be helpful for potential applications of the new two-dimensional material. read less L. Zhao, W. Xia, H. Yan, J. Chen, and B. Su, “Effects of Zn Addition on Dynamic Recrystallization of High Strain Rate Rolled Al–Mg Sheets,” Metals and Materials International. 2021. link Times cited: 3 C. M. Andolina, J. G. Wright, N. Das, and W. Saidi, “Improved Al-Mg alloy surface segregation predictions with a machine learning atomistic potential,” Physical Review Materials. 2021. link Times cited: 14 Abstract: Various industrial/commercial applications use Al-Mg alloys,… read more Abstract: Various industrial/commercial applications use Al-Mg alloys, yet the Mg added to Al materials, to improve strength, is susceptible to surface segregation and oxidation, leaving behind a softer and Al-enriched bulk alloy. To better understand this process and provide a systematic methodology for investigating dopants that can mitigate corrosion, we have developed a robust atomistic deep neural net potential (DNP) using a dataset generated with first-principles density-functional theory (DFT). The potential, validated systematically against DFT values, has been shown to have a high fidelity in calculating different elemental and intermetallic Al-Mg systems' properties. Our calculations predict a linear trend in the formation energy of the Al-Mg alloy and its density as a function of temperature, consistent with experimental literature. Employing the DNP within a hybrid Monte Carlo and molecular dynamics (MC/MD) approach, we predict anisotropic surface segregation for Al-Mg alloys such that (111)(100)(110), with (111) surfaces displaying the lowest segregation enthalpies and Mg enrichment. Furthermore, we model the segregation tendencies by adapting a recently introduced isotherm model for grain boundary segregation. Our results show that this model describes the MC/MD segregation profiles with higher fidelity than the McLean and Fowler-Guggenheim isotherm models. read less M. Bian, X. Huang, and Y. Chino, “Solute segregation assisted grain boundary precipitation and its impact to ductility of a precipitation-hardenable magnesium alloy,” Materials Science and Engineering: A. 2021. link Times cited: 7 L. Zhao et al., “High ductility and strong work-hardening behavior of Zn modified as-hot-rolled Al–Mg sheets,” Journal of Alloys and Compounds. 2021. link Times cited: 10 R. Shi, “Nonisothermal Dissolution Kinetics on Mg17Al12 Intermetallic in Mg-Al Alloys,” ChemRN: Molecular Modelling (Topic). 2021. link Times cited: 13 Abstract: In this work, nonisothermal dissolution of intermetallic Mg1… read more Abstract: In this work, nonisothermal dissolution of intermetallic Mg17Al12 in Mg-Al alloy has been firstly studied via Differential Scanning Calorimetry-DSC, X-Ray Diffraction-XRD and Scanning Electron Microscope-SEM as well as CALPHAD_based dissolution models and molecular dynamics simulation. The size and volume fraction of Mg17Al12 phase could be predicted via the present kinetic dissolution model and agree well with experimental results. Also, the data-driven screening calculation shows that there is a range of temperature for significantly dissolving Mg17Al12 phase, which could be increased with the increase of heating rate. The evolution of structural order for Mg17Al12 phase has also been performed via molecular dynamics simulation with LAMMPS. The simulated results indicate that the structural order of Mg17Al12 phase during heating is mainly affected by the Al-contained atomic pairs (Al-Al and Al-Mg), suggested that Mg atoms are thermodynamically and kinetically more active than Al atoms in Mg17Al12 phase during heating, which has also been approved via the calculated atomic mobility of Mg and Al atoms in Mg17Al12 phase in this work. Therefore, the atomic mobility of Mg atoms is mainly attributed to the interdiffusion coefficient of Mg17Al12 phase which determines the dissolution of Mg17Al12 phase during heating. The fundamental principle in this work could be used for other intermetallics and offers the greatly valuable information for optimizing the thermal processing in application of metal structural materials. read less L.-F. Zhu, J. Janssen, S. Ishibashi, F. Körmann, B. Grabowski, and J. Neugebauer, “A fully automated approach to calculate the melting temperature of elemental crystals,” Computational Materials Science. 2021. link Times cited: 17 A. Kazemi and S. Yang, “Effects of magnesium dopants on grain boundary migration in aluminum-magnesium alloys,” Computational Materials Science. 2020. link Times cited: 30 M. Wagih and C. Schuh, “Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions,” Acta Materialia. 2020. link Times cited: 38 Y. Ding et al., “Nucleation and evolution of β phase and corresponding intergranular corrosion transition at 100–230 °C in 5083 alloy containing Er and Zr,” Materials & Design. 2019. link Times cited: 18 H. Dong, Y. Wang, L. Shi, P. Li, and S. Li, “Influence of cyclic non-isothermal heat treatment on microstructure, mechanical property and corrosion behavior of Al–Zn–Mg alloy,” Materials Research Express. 2019. link Times cited: 4 Abstract: The influence of cyclic non-isothermal heat treatment times … read more Abstract: The influence of cyclic non-isothermal heat treatment times on microstructure, mechanical properties and corrosion behavior of Al–Zn–Mg alloy is investigated. The results show that Mg segregation at grain boundary becomes severer with the increase of non-isothermal heat treatment times, and the tensile strength and elongation of the alloy decrease gradually. The increase of Mg segregation at grain boundary can be interpreted by non-equilibrium segregation theory. The size and quantity of MgZn2 precipitation decrease after one time of non-isothermal heat treatment, but increase significantly after two and three times of non-isothermal heat treatment. The change of MgZn2 precipitation results in slight improvement of corrosion resistance of Al–Zn–Mg alloy after one time of non-isothermal heat treatment, and serious deterioration of corrosion resistance of Al–Zn–Mg alloy after two and three times of non-isothermal heat treatment. read less A. Devaraj et al., “Grain boundary segregation and intermetallic precipitation in coarsening resistant nanocrystalline aluminum alloys,” Acta Materialia. 2019. link Times cited: 76 Z. Li, J. Wang, and W. Liu, “Basal 〈a〉 dislocation-1¯011 contraction twin interactions in magnesium,” Computational Materials Science. 2018. link Times cited: 11 H. Fan, A. Ngan, K. Gan, and J. El-Awady, “Origin of double-peak precipitation hardening in metallic alloys,” International Journal of Plasticity. 2018. link Times cited: 44 Y. Yang, P. Zhao, L. Zou, and R. Fan, “Bake Precipitation Behavior in AA5182 Sheet for Can End Stock,” Materials Science Forum. 2018. link Times cited: 2 Abstract: By means of Vickers hardness tester, optical microscope (OM)… read more Abstract: By means of Vickers hardness tester, optical microscope (OM), scanning electron microscope (SEM), X-ray diffraction (XRD) and high resolution transmitted electron microscope (HRTEM), the bake softening and precipitation behaviors of AA5182 H19 sheet for can end stock at 205°C and 249°C were investigated. All specimens at both temperatures showed recovery and bake softening phenomenon, which meaning the dislocation density and HV decreased. However, the specimens baked at 205°C showed higher recovery impediment, because the bake softening curve departed from the dynamic laws when it had less amount of recovery than the specimens baked at 249°C. The hardness was higher for the specimen baked at 205°C compared with the specimen baked at 249°C, even both specimens had the same dislocation density measured by XRD. Further observations revealed that the precipitated particles in the specimens baked at 205°C distributed along the shear bands. The precipitates were needle shape with the length of 5-15 nm and the width of 5-10 atom layers, which occurred mostly in the area with higher dislocation density. These precipitates were guessed to be Al-Mg binary phases, which could contribute to the higher hardness of the specimens baked at 205°C. read less P. Lejček, M. Šob, and V. Paidar, “Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results,” Progress in Materials Science. 2017. link Times cited: 146 M. Gong et al., “Effects of concurrent grain boundary and surface segregation on the final stage of sintering: the case of Lanthanum doped yttria-stabilized zirconia,” Journal of Materials Science & Technology. 2017. link Times cited: 17 Y. S. Buranova et al., “Al3(Sc,Zr)-based precipitates in Al–Mg alloy: Effect of severe deformation,” Acta Materialia. 2017. link Times cited: 127 L. E. Kar’kina, I. N. Kar’kin, A. R. Kuznetsov, I. Razumov, P. Korzhavyi, and Y. Gornostyrev, “Solute-grain boundary interaction and segregation formation in Al : First principles calculations and molecular dynamics modeling,” Computational Materials Science. 2016. link Times cited: 33 R.-feng Zhang, S. Knight, R. L. Holtz, R. Goswami, C. Davies, and N. Birbilis, “A Survey of Sensitization in 5xxx Series Aluminum Alloys,” Corrosion. 2016. link Times cited: 90 Abstract: The 5xxx series (Al-Mg-based) aluminum alloys suffer from in… read more Abstract: The 5xxx series (Al-Mg-based) aluminum alloys suffer from intergranular corrosion and intergranular stress corrosion cracking when the alloy has become “sensitized.” Sensitization refers to insidious precipitation of β phase (Mg2Al3), which is problematic when present at grain boundaries. The β phase is electrochemically active and may preferentially dissolve. This paper reviews the relevant works that have documented the degree of sensitization for various 5xxx series alloys, providing a holistic overview of the issue, along with attention to the bulk composition, heat treatment, and microstructure. read less X. Sauvage, N. Enikeev, R. Valiev, Y. Nasedkina, and M. Murashkin, “Atomic-scale analysis of the segregation and precipitation mechanisms in a severely deformed Al–Mg alloy,” Acta Materialia. 2014. link Times cited: 198 S.-jun Zhang, O. Kontsevoi, A. Freeman, and G. Olson, “Cohesion enhancing effect of magnesium in aluminum grain boundary: A first-principles determination,” Applied Physics Letters. 2012. link Times cited: 15 Abstract: The effect of magnesium on grain boundary cohesion in alumin… read more Abstract: The effect of magnesium on grain boundary cohesion in aluminum was investigated by means of first-principles calculations using the Rice-Wang model [Rice and Wang, Mater. Sci. Eng. A 107, 23 (1989)]. It is demonstrated that magnesium is a cohesion enhancer with a potency of −0.11 eV/atom. It is further determined through electronic structure and bonding character analysis that the cohesion enhancing property of magnesium is due to a charge transfer mechanism which is unusually strong and overcomes the negative result of the size effect mechanism. Consistent with experimental results, this work clarifies the controversy and establishes that Mg segregation does not contribute to stress corrosion cracking in Al alloys. read less M. Mostafaei and M. Kazeminezhad, “Hot deformation behavior of hot extruded Al–6Mg alloy,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2012. link Times cited: 58 U. Çaydaş and A. Hasçalik, “Effect of Mg on Mechanical Properties of Al-Mg Alloys,” Practical Metallography. 2010. link Times cited: 2 Abstract: In this study, the effect of Mg content on the mechanical pr… read more Abstract: In this study, the effect of Mg content on the mechanical properties of Al-Mg alloys was investigated. For this, five different alloys were produced by conventional casting method. Tension, Charpy and fatigue tests were carried out and hardness measurements were conducted on the alloys. Fatigue tests were performed using a rotational bending fatigue test machine and the fatigue strength has been analysed by drawing S-N curves and critically observing fatigue fracture surfaces of the tested samples. The microstructure of the alloys and fracture surfaces were examined by optical and scanning electron microscopy (SEM). The experimental results indicate that mechanical properties are significantly affected by the addition of Mg and the fatigue strength of samples increased due to solid solution strengthening with increasing Mg content in chosen conditions. read less L. Tan and T. Allen, “Effect of thermomechanical treatment on the corrosion of AA5083,” Corrosion Science. 2010. link Times cited: 134 R. C. Picu and Z. Xu, “Vacancy concentration in Al–Mg solid solutions,” Scripta Materialia. 2007. link Times cited: 11 L. Wang and H. Liu, “The microstructural evolution of Al12Mg17 alloy during the quenching processes,” Journal of Non-crystalline Solids. 2006. link Times cited: 14 Z. Xu and R. C. Picu, “Dislocation–solute cluster interaction in Al–Mg binary alloys,” Modelling and Simulation in Materials Science and Engineering. 2006. link Times cited: 21 Abstract: The close-range interaction of dislocations and solute clust… read more Abstract: The close-range interaction of dislocations and solute clusters in the Al–Mg binary system is studied by means of atomistic simulations. We evaluate the binding energy per unit length of dislocations to the thermodynamically stable solute atmospheres that form around their cores, at various temperatures and average solid solution concentrations. A measure of the cluster size that renders linear the relationship between the binding energy per unit length and the cluster size is identified. The variation of the interaction energy between a dislocation and a cluster residing at a finite distance from its core is evaluated and it is shown that the interaction is negligible once the separation is larger than approximately 15 Burgers vectors. The data are relevant for the dynamics of dislocation pinning during dynamic strain ageing in solid solution alloys and for static ageing. read less C. Shet, N. Chandra, and S. Namilae, “Defect–Defect Interaction in Carbon Nanotubes under Mechanical Loading,” Mechanics of Advanced Materials and Structures. 2005. link Times cited: 7 Abstract: Topological defects are formed in carbon nanotubes (CNTs) du… read more Abstract: Topological defects are formed in carbon nanotubes (CNTs) during processing or subsequent deformation. The presence of defects is found to reduce the Young moduli of CNTs. When the number of defects is more than one, they may be either of the interacting or noninteracting type and this depends on whether the defects are within a specific interacting distance or not. A model for the reduction in Young's modulus for noninteracting defects has been proposed and validated. However, nonlinear effects dominate for interacting defects. Deviation from linearity can be explained in terms of a transition region followed by a steady-state region governed by interacting distance and the size of the defect. The interaction phenomenon is explained by invoking the concepts of local stresses and strain measures rather than the conventional energy quantities. read less N. Chandra, S. Namilae, and C. Shet, “Local elastic properties of carbon nanotubes in the presence of Stone-Wales defects,” Physical Review B. 2004. link Times cited: 186 Abstract: Carbon nanotubes are being contemplated as reinforcements fo… read more Abstract: Carbon nanotubes are being contemplated as reinforcements for the next generation of composite materials. Stress and strain measures at an atomic scale are required to study the effect of inhomogeneities in nanotube basedstructures. In this work, we have adapted three different stress measures at atomic scales and introduced strain measures as energetically conjugate quantities. These measures are validated for defect free nanotubes and are then used to study the mechanics of 5-7-7-5 topological defects in various single wall nanotubes. It is observed that there is a decrease in the load carrying capacity in the defected region, and this decrease can be attributed to the changes in the kinetics and kinematics in the vicinity of the defects. read less R. C. Picu and D. Zhang, “Atomistic study of pipe diffusion in Al–Mg alloys,” Acta Materialia. 2004. link Times cited: 149 S. Namilae, N. Chandra, and T. Nieh, “Atomistic simulation of grain boundary sliding in pure and magnesium doped aluminum bicrystals,” Scripta Materialia. 2002. link Times cited: 58 T. Lenosky et al., “Highly optimized empirical potential model of silicon,” Modelling and Simulation in Materials Science and Engineering. 2000. link Times cited: 145 Abstract: We fit an empirical potential for silicon using the modified… read more Abstract: We fit an empirical potential for silicon using the modified embedded atom (MEAM) functional form, which contains a nonlinear function of a sum of pairwise and three-body terms. The three-body term is similar to the Stillinger-Weber form. We parametrized our model using five cubic splines, each with 10 fitting parameters, and fitted the parameters to a large database using the force-matching method. Our model provides a reasonable description of energetics for all atomic coordinations, Z, from the dimer (Z = 1) to fcc and hcp (Z = 12). It accurately reproduces phonons and elastic constants, as well as point defect energetics. It also provides a good description of reconstruction energetics for both the 30° and 90° partial dislocations. Unlike previous models, our model accurately predicts formation energies and geometries of interstitial complexes - small clusters, interstitial-chain and planar {311} defects. read less X.-Y. Liu, C.-L. Liu, and L. J. Borucki, “A new investigation of copper’s role in enhancing Al-Cu interconnect electromigration resistance from an atomistic view,” Acta Materialia. 1999. link Times cited: 44 J. F. Troncoso and V. Turlo, “Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium,” Modelling and Simulation in Materials Science and Engineering. 2022. link Times cited: 2 Abstract: Magnesium (Mg) is one of the most abundant metallic elements… read more Abstract: Magnesium (Mg) is one of the most abundant metallic elements in nature and presents attractive mechanical properties in the industry. Particularly, it has a low density and relatively high strength/weight and stiffness/weight ratios, which make it one of the most attractive lightweight metals. However, the huge potential of Mg is restricted by its low ductility, associated with its hexagonal close packed (hcp) structure. This problem can be solved if Mg adopts the body centered cubic (bcc) structure, which is stable at high pressure or in confinement with stiff bcc metals like Nb. Molecular dynamics method is a magnificent tool to study material’s structure and deformation mechanisms at the atomic level, however, requiring accurate interatomic potentials. The majority of the interatomic potentials available in the literature for Mg have only been fitted to the properties of its stable hcp phase. In the present work, we perform systematic study of applicability of currently available Mg potentials to modeling the properties of metastable bcc polymorph of Mg, taking into account cohesive energy curves, elastic constants, stacking fault energies, and phonon dispersion curves. We conclude that the modified embedded atom method (MEAM) potentials are the most suitable for investigating bcc Mg in Mg/Nb nano-composites, while the properties of high-pressure bcc Mg would be better modeled by neural network interatomic potentials after different local atomic environments corresponding to bcc Mg being included into the fitting database. read less S. Groh and M. K. Nahhas, “Modeling Dislocation in Binary Magnesium-Based Alloys Using Atomistic Method,” Handbook of Mechanics of Materials. 2019. link Times cited: 1 C. Picu and D. Zhang, “Multiscale Modeling of Solute Bulk Diffusion at Dislocation Cores,” International Journal for Multiscale Computational Engineering. 2009. link Times cited: 1 J. Vetrano, C. Henager, and E. Simonen, “Role of vacancies and solute atoms on grain boundary sliding,” MRS Proceedings. 1999. link Times cited: 0 Abstract: It is necessary for grain boundary dislocations to slide and… read more Abstract: It is necessary for grain boundary dislocations to slide and climb during the grain boundary sliding process that dominates fine-grained superplastic deformation. The process of climb requires either an influx of vacancies to the grain boundary plane or a local generation of vacancies. Transmission electron microscopy (TEM) observations of grain boundaries in superplastically deformed Al-Mg-Mn alloys quenched under load from the deformation temperature have revealed the presence of nano-scale cavities resulting from a localized supersaturation of vacancies at the grain boundary. Compositional measurements along interfaces have also shown an effect of solute atoms on the local structure. This is shown to result from a coupling of vacancy and solute atom flows during deformation and quenching. Calculations of the localized vacancy concentration indicate that the supersaturation along the grain boundary can be as much as a factor of ten. The effects of the local supersaturation and solute atom movement on deformation rates and cavity nucleation and growth is discussed. read less D. Zhou, X. Zhang, and D. Zhang, “Making strong Al(Mg)-Al3Mg2 composites,” Materialia. 2021. link Times cited: 6 K. Zhang, M. Fan, Y. Liu, J. Schroers, M. Shattuck, and C. O’Hern, “Beyond packing of hard spheres: The effects of core softness, non-additivity, intermediate-range repulsion, and many-body interactions on the glass-forming ability of bulk metallic glasses.,” The Journal of chemical physics. 2015. link Times cited: 16 Abstract: When a liquid is cooled well below its melting temperature a… read more Abstract: When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate Rc, the crystalline state is bypassed and a metastable, amorphous glassy state forms instead. Rc (or the corresponding critical casting thickness dc) characterizes the glass-forming ability (GFA) of each material. While silica is an excellent glass-former with small Rc < 10(-2) K/s, pure metals and most alloys are typically poor glass-formers with large Rc > 10(10) K/s. Only in the past thirty years have bulk metallic glasses (BMGs) been identified with Rc approaching that for silica. Recent simulations have shown that simple, hard-sphere models are able to identify the atomic size ratio and number fraction regime where BMGs exist with critical cooling rates more than 13 orders of magnitude smaller than those for pure metals. However, there are a number of other features of interatomic potentials beyond hard-core interactions. How do these other features affect the glass-forming ability of BMGs? In this manuscript, we perform molecular dynamics simulations to determine how variations in the softness and non-additivity of the repulsive core and form of the interatomic pair potential at intermediate distances affect the GFA of binary alloys. These variations in the interatomic pair potential allow us to introduce geometric frustration and change the crystal phases that compete with glass formation. We also investigate the effect of tuning the strength of the many-body interactions from zero to the full embedded atom model on the GFA for pure metals. We then employ the full embedded atom model for binary BMGs and show that hard-core interactions play the dominant role in setting the GFA of alloys, while other features of the interatomic potential only change the GFA by one to two orders of magnitude. Despite their perturbative effect, understanding the detailed form of the intermetallic potential is important for designing BMGs with cm or greater casting thickness. read less P.-A. Geslin, A. Rida, and D. Rodney, “Microelasticity model of random alloys. Part II: displacement and stress correlations,” Journal of The Mechanics and Physics of Solids. 2021. link Times cited: 16 L. Zhao, H. Yan, J. Chen, W. Xia, and B. Su, “Effects of Zn content on damping behaviours of Al–Mg alloys,” Materials Science and Technology. 2021. link Times cited: 1 Abstract: Effects of Zn content (0–1.5, in wt.%) on damping capacities… read more Abstract: Effects of Zn content (0–1.5, in wt.%) on damping capacities of the as-homogenised and the hot-rolled Al–9.2Mg alloys are investigated. The Zn addition plays a significant role in the strain-amplitude-dependent damping (Qh −1). As for the as-homogenised state, Qh −1 decreases at first and then increases with the higher Zn content, and the Al–9.2Mg–1.5Zn alloy exhibits the highest Qh −1 (>0.016). As for the hot-rolled state, Qh −1 is just the reverse and the Al–9.2Mg–0.5Zn alloy exhibits the highest Qh −1 (>0.018). The damping behaviours are in accord with the G–L dislocation theory, which are determined by stacking fault energy (SFE), textures and precipitates. read less W. Jiang, Y. Zhang, L. Zhang, and H. Wang, “Accurate Deep Potential model for the Al–Cu–Mg alloy in the full concentration space,” arXiv: Materials Science. 2020. link Times cited: 24 Abstract: Combining first-principles accuracy and empirical-potential … read more Abstract: Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been particularly challenging for multi-component alloy systems due to the complex and non-linear nature of the associated PES. In this work, we develop an accurate PES model for the Al-Cu-Mg system by employing Deep Potential (DP), a neural network based representation of the PES, and DP Generator (DP-GEN), a concurrent-learning scheme that generates a compact set of ab initio data for training. The resulting DP model gives predictions consistent with first-principles calculations for various binary and ternary systems on their fundamental energetic and mechanical properties, including formation energy, equilibrium volume, equation of state, interstitial energy, vacancy and surface formation energy, as well as elastic moduli. Extensive benchmark shows that the DP model is ready and will be useful for atomistic modeling of the Al-Cu-Mg system within the full range of concentration. read less R. K. Koju and Y. Mishin, “Atomistic Study of Grain-Boundary Segregation and Grain-Boundary Diffusion in Al-Mg Alloys,” EngRN: Metals & Alloys (Topic). 2020. link Times cited: 60 Abstract: Mg grain boundary (GB) segregation and GB diffusion can impa… read more Abstract: Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer simulations to predict the amount and the free energy of Mg GB segregation, and the impact of segregation on GB diffusion of both alloy components. At low temperatures, Mg atoms segregated to a tilt GB form clusters with highly anisotropic shapes. Mg diffuses in Al GBs slower than Al itself, and both components diffuse slowly in comparison with Al GB self-diffusion. Thus, Mg segregation significantly reduces the rate of mass transport along GBs in Al-Mg alloys. The reduced atomic mobility can be responsible for the improved stability of the microstructure at elevated temperatures. read less P. Parajuli et al., “Misorientation dependence grain boundary complexions in <111> symmetric tilt Al grain boundaries,” Acta Materialia. 2019. link Times cited: 10 A. K. Gupta et al., “Precipitate-induced nonlinearities of diffusion along grain boundaries in Al-based alloys,” Physical Review Materials. 2018. link Times cited: 11 P. Parajuli, R. Mendoza-Cruz, A. Hurtado-Macías, U. Santiago, and M. Yacamán, “A Direct Observation of Ordered Structures Induced by Cu Segregation at Grain Boundaries of Al 7075 Alloys,” physica status solidi (a). 2018. link Times cited: 7 Abstract: The experimental investigation of the atomic‐scale structure… read more Abstract: The experimental investigation of the atomic‐scale structure and chemistry of the grain boundaries by resolving the sites and chemical identities of the atoms comprising the interface is crucial to understand the implication of preferential atomic segregation at grain boundaries. Here, the authors report the ordered‐structures induced by substitutional Cu segregation at the Al alloy 7075 coincidence site lattice grain boundaries, namely, ∑13b and ∑7, using Cs‐aberration corrected scanning transmission electron microscopy. Unlike the single‐atom interstitial hollow site segregation behavior at the boundary region (predicted in the theoretical studies and considered on analysis of segregation effects), the authors demonstrate segregation of Cu atoms on two columns opposite to each other across the interface forming an ordered parallel array of segregating atoms in substitutional core sites. This is the first time that this type of parallel array segregation behavior is reported. Furthermore, based on intensity profiles and scanning transmission electron microscopy Z‐contrast principle, non‐uniformly (high and low) segregated mixed atomic columns are predicted at the grain boundaries. read less W. Xiao, J. W. Wang, L. Sun, X. Li, Z. H. Li, and L. Wang, “Theoretical investigation of the strengthening mechanism and precipitation evolution in high strength Al-Zn-Mg alloys.,” Physical chemistry chemical physics : PCCP. 2018. link Times cited: 4 Abstract: Density-functional theory calculations have been performed t… read more Abstract: Density-functional theory calculations have been performed to systematically investigate the behaviors of solute atoms in 7000 series Al-Zn-Mg based alloys. It is found that solute atoms Mg and Zn are likely to segregate to the Σ5(210)[001] tilt Al GB. The bonding environment and interface cohesion will be affected to different degrees. Also, for GPI(100) our calculations indicate that a Zn/Mg/Zn sandwich configuration in the Al matrix (100) planes is energetically favorable. However, for GPII(111) the disordered structure turns out to be the most stable one. It mainly results from strong 3d-3s hybridization interactions between Zn and Mg atoms. Furthermore, the properties of the metastable phase η' and the equilibrium phase η have also been addressed. The present study provides valuable insight for developing Al alloys with superior performance. read less L. Hale, “Comparing Modeling Predictions of Aluminum Edge Dislocations: Semidiscrete Variational Peierls–Nabarro Versus Atomistics,” JOM. 2018. link Times cited: 7 F. Cao, Y.-zheng Jiang, T. Hu, and D. Yin, “Correlation of grain boundary extra free volume with vacancy and solute segregation at grain boundaries: a case study for Al,” Philosophical Magazine. 2018. link Times cited: 38 Abstract: Grain boundary extra free volume (GB EFV) can be considered … read more Abstract: Grain boundary extra free volume (GB EFV) can be considered as fundamental microstructural parameter for polycrystalline or nano-crystalline materials. Here, we present a systematic first principles study on a group of representative symmetric tilt grain boundaries of Al with various EFVs subjected to vacancy formation and Mg segregation. All grain boundaries were constructed using the coincident site lattice (CSL) and the structural unit (SU) models. It was found that the SU model is superior to the CSL in describing FCC-Al GBs, the same as we previously revealed for BCC-Fe. The predicted relation between GB misorientation angle and EFV, and the predicted EFV criteria for a stable GB, both agree with available experimental observations. Vacancy formation and Mg segregation show stronger preference to those GBs with high EFV values, due to the resultant high levels of atomic disorder. These findings not only provide a new, atomistic perspective on the significance of EFV, but also suggest a viable means of predicting GB properties based on direct experimental characterisation of GB EFVs. read less D. Zhao, O. Løvvik, K. Marthinsen, and Y. Li, “Segregation of Mg, Cu and their effects on the strength of Al Σ5 (210)[001] symmetrical tilt grain boundary,” Acta Materialia. 2018. link Times cited: 86 S. Groh, “Modified embedded-atom potential for B2-MgAg,” Modelling and Simulation in Materials Science and Engineering. 2016. link Times cited: 5 Abstract: Interatomic potentials for pure Ag and Mg–Ag alloy have been… read more Abstract: Interatomic potentials for pure Ag and Mg–Ag alloy have been developed in the framework of the second nearest-neighbors modified embedded-atom method (MEAM). The validity and the transferability of the Ag potential were obtained by calculating physical, mechanical, thermal, and dislocation related properties. Since the {1 1 1}-generalized stacking fault energy curves obtained from first-principle calculations was used to develop the Ag potential, the critical resolved shear stress to move screw dislocations in Ag single crystal is in good agreement with the experimental data. By combining the ability of the potential to predict the surface energies with its accuracy in describing dislocation properties, the potential is thought to be a predictive model for analyzing the fracture properties of Ag. In addition, the performance of the potential was tested under dynamics conditions by predicting the melting temperature, where a good agreement with experimental value was found. The Ag-MEAM potential was then coupled to an existing Mg-MEAM potential to describe the properties of the binary system MgAg. While the heat of formation, the elastic constants, and the (1 1 0) γ-surface of the MgAg compound in the B2 phase were used to parameterize the potential, heat of formation for MgAg alloys with different stoichiometry, thermal properties of the B2-MgAg compound, as well as dislocation related properties in B2-MgAg compound were tested to validate the transferability of the potential. The heat of formation of Mg5Ag2, MgAg, and MgAg3, the elastic constants and the thermal properties of B2-MgAg obtained with the proposed potential align with first-principles and experimental data. In addition, the core structure of both 〈0 0 1〉 and 〈1 1 1〉 dislocations in {1 1 0} are in agreement with theoretical predictions, and the magnitudes of the critical resolved shear stress obtained at 0 K for both slip systems partially validate the slip behavior of B2-MgAg. Furthermore, the interaction between silver solute element and dislocations from the basal plane is correctly captured by the potential. read less A. Kumamoto et al., “Atomic structures of a liquid-phase bonded metal/nitride heterointerface,” Scientific Reports. 2016. link Times cited: 14 H. Wang, M. Kohyama, S. Tanaka, and Y. Shiihara, “First-principles study of Si and Mg segregation in grain boundaries in Al and Cu: application of local-energy decomposition,” Journal of Materials Science. 2015. link Times cited: 27 S. Jin, N. Tao, K. Marthinsen, and Y. Li, “Deformation of an Al–7Mg alloy with extensive structural micro-segregations during dynamic plastic deformation,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2015. link Times cited: 25 A. Halap, T. Radetić, M. Popović, and E. Romhanji, “Influence of the Thermomechanical Treatment on the Intergranular Corrosion Susceptibility of Zn-Modified Al-5.1 Wt Pct Mg-0.7 Wt Pct Mn Alloy Sheet,” Metallurgical and Materials Transactions A. 2014. link Times cited: 12 D. K. Xu, P. Rometsch, L. Li, L. Shen, and N. Birbilis, “Critical conditions for the occurrence of quench cracking in an Al–Zn–Mg–Cu alloy,” Journal of Materials Science. 2014. link Times cited: 5 M. Liu et al., “Structure and mechanical properties of nanostructured Al–Mg alloys processed by severe plastic deformation,” Journal of Materials Science. 2013. link Times cited: 44 X. Sauvage, A. Ganeev, Y. Ivanisenko, N. Enikeev, M. Murashkin, and R. Valiev, “Grain Boundary Segregation in UFG Alloys Processed by Severe Plastic Deformation,” Advanced Engineering Materials. 2012. link Times cited: 80 Abstract: Grain boundary (GB) segregations were investigated by atom p… read more Abstract: Grain boundary (GB) segregations were investigated by atom probe tomography in an Al–Mg alloy, a carbon steel and Armco® Fe processed by severe plastic deformation (SPD). In the non‐deformed state, the GBs of the aluminum alloy are Mg depleted, but after SPD some local enrichment up to 20 at% was detected. In the Fe‐based alloys, large carbon concentrations were also exhibited along GBs after SPD. These experimental observations are attributed to the specific structure of GBs often described as “non‐equilibrum” in ultra fine grained materials processed by SPD. The GB segregation mechanisms are discussed and compared in the case of substitutional (Mg in fcc Al) and interstitial (C in bcc Fe) solute atoms. read less X. Sauvage, G. Wilde, S. Divinski, Z. Horita, and R. Valiev, “Grain boundaries in ultrafine grained materials processed by severe plastic deformation and related phenomena,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2012. link Times cited: 424 B. Jelinek et al., “Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys,” Physical Review B. 2011. link Times cited: 218 Abstract: A set of modified embedded-atom method (MEAM) potentials for… read more Abstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results. read less Y. Tian, B. Long, and C. Wang, “Finite element analysis of electromigration reliability in copper chip interconnect,” 2010 11th International Conference on Electronic Packaging Technology & High Density Packaging. 2010. link Times cited: 2 Abstract: To discuss the electromigration reliability of the copper ch… read more Abstract: To discuss the electromigration reliability of the copper chip interconnect, a transient non-linear dynamic and electrical finite element framework was developed. The simulation includes two major areas: one is the impact of the electromigration caused by current density and another one is the stress-migration relate to thermal-stress distribution in Cu interconnects. It was found that compared with Al interconnects, the electromigration is much slower and the thermal stress is higher in Cu interconnects. Among the 2-via-blech-structure, the first main stress reaches the maximum value inside the via, and reaches the minimum value above and underneath the via right inside the wire metal. The simulation results indicate that the first main stress increases as the via angle increasing and the first main stress reaches its peak value when the via diameter is 350nm. read less X. Liu, F. Ercolessi, and J. B. Adams, “Aluminium interatomic potential from density functional theory calculations with improved stacking fault energy,” Modelling and Simulation in Materials Science and Engineering. 2004. link Times cited: 147 Abstract: A new Al potential with improved stacking fault energy is co… read more Abstract: A new Al potential with improved stacking fault energy is constructed using the force-matching method. The potential is fitted to an ab initio forces database and various experimental data. By using a slightly larger cut-off, we found that the new potential gives the relaxed stacking fault energy in the experimental range without changing the excellent thermal and surface properties of the original force-matching Al potential given by Ercolessi and Adams (1994 Europhys. Lett. 26 583). read less D. J. Siegel, L. Hector, and J. B. Adams, “Adhesion, stability, and bonding at metal/metal-carbide interfaces: Al/WC,” Surface Science. 2002. link Times cited: 201 R. H. Jones, D. Baer, M. Danielson, and J. Vetrano, “Role of Mg in the stress corrosion cracking of an Al-Mg alloy,” Metallurgical and Materials Transactions A. 2001. link Times cited: 167 S. Karewar, N. Gupta, S. Groh, E. Martinez, A. Caro, and S. G. Srinivasan, “Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium,” Computational Materials Science. 2017. link Times cited: 19 E. Niebles, J. Unfried, and J. E. Torres, “METODOLOGÍAS PARA EL ESTUDIO DE SOLDABILIDAD EN UNIONES SOLDADAS.” 2014. link Times cited: 0 Abstract: A new methodology that describes relevant aspects of microst… read more Abstract: A new methodology that describes relevant aspects of microstructure characterization and mechanical properties analysis of aluminum alloys, which may be used in other metals, is presented here. The methodology is based on qualitative and quantitative techniques of analysis, and it is substantiated on the weldability concept, which is constructed by means of literature information, experimental methods, modeling, simulation and validation of the results. The proposed methodology helps ensuring the quality of welding, selection of process parameters windows, working conditions and in-depth studies of weldability on welded constructions. This work generates a useful document to support research and learning processes of welding, which could be used as reference for professionals of welding engineering and materials science. read less D. Zhang and R. C. Picu, “Solute clustering in Al–Mg binary alloys,” Modelling and Simulation in Materials Science and Engineering. 2004. link Times cited: 18 Abstract: Clustering of Mg in Al–Mg binary alloys is studied by means … read more Abstract: Clustering of Mg in Al–Mg binary alloys is studied by means of atomistic simulations. The phenomenon is analysed in the undistorted Al lattice, as well as in the presence of dislocations. In the undistorted lattice, Mg has a tendency to cluster in a coherent phase. The binding energy of this structure is rather low and it dissolves at room temperature, and only dynamic associations of doublets or triples of solute atoms are observed. Increasing the temperature above 100°C inhibits the formation of any solute short range order. The application of a homogeneous hydrostatic strain has no effect on clustering. In the presence of dislocations and at room temperature, Mg clusters at cores forming the coherent phase observed in the undistorted lattice at low temperatures. Clustering at the cores of all types of dislocations is discussed. It is shown that the size, shape and structure of the cluster cannot be predicted using elementary calculations based on the pressure field generated by the unclustered dislocation. Furthermore, the field of the clustered dislocation is observed to differ from that of the unclustered defect, even at distances as large as 20 Burgers vectors from the core. The variation of the stacking fault due to clustering is determined by simply monitoring the distance between partials, which is observed to decrease upon clustering. read less Y. Hu and T. Rupert, “Atomistic modeling of interfacial segregation and structural transitions in ternary alloys,” Journal of Materials Science. 2018. link Times cited: 19 “Grain boundary diffusion in severely deformed Al-based alloy,” arXiv: Materials Science*. 2017. link Times cited: 0 Abstract: Grain boundary diffusion in severely deformed Al-based AA502… read more Abstract: Grain boundary diffusion in severely deformed Al-based AA5024 alloy is investigated. Different states are prepared by combination of equal channel angular processing and heat treatments, with the radioisotope $^{57}$Co being employed as a sensitive probe of a given grain boundary state. Its diffusion rates near room temperature (320~K) are utilized to quantify the effects of severe plastic deformation and a presumed formation of a previously reported deformation-modified state of grain boundaries, solute segregation at the interfaces, increased dislocation content after deformation and of the precipitation behavior on the transport phenomena along grain boundaries. The dominant effect of nano-sized Al$_3$Sc-based precipitates is evaluated using density functional theory and the Eshelby model for the determination of elastic stresses around the precipitates. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_019873715786_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000
DOI	10.25950/3f4d32ac https://doi.org/10.25950/3f4d32ac https://commons.datacite.org/doi.org/10.25950/3f4d32ac
KIM Item Type Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Portable Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Potential Type	eam

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 9.73468e-09 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread-safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files
P Unit conversion successful	vc-unit-conversion	mandatory	The model is able to correctly convert its energy and/or forces to different unit sets; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Mg

Species: Al

Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Mg

Species: Al

Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Mg

Species: Al

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. Graphs are generated for each species supported by the model.

(No matching species)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Al

Species: Mg

FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Al

Species: Mg

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Al

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Al

SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Mg

Species: Al

Cubic Crystal Basic Properties Table

Species: Al

Species: Mg

Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Al v004	view	2870
Cohesive energy versus lattice constant curve for bcc Mg v004	view	2347
Cohesive energy versus lattice constant curve for diamond Al v004	view	3168
Cohesive energy versus lattice constant curve for diamond Mg v004	view	2586
Cohesive energy versus lattice constant curve for fcc Al v004	view	2268
Cohesive energy versus lattice constant curve for fcc Mg v004	view	2650
Cohesive energy versus lattice constant curve for sc Al v004	view	2576
Cohesive energy versus lattice constant curve for sc Mg v004	view	2298

ElasticConstantsCrystal__TD_034002468289_000

Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg at zero temperature and pressure v000		view	175779

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Al at zero temperature v006	view	4926
Elastic constants for bcc Mg at zero temperature v006	view	2175
Elastic constants for fcc Al at zero temperature v006	view	2015
Elastic constants for fcc Mg at zero temperature v006	view	1599
Elastic constants for sc Al at zero temperature v006	view	6526
Elastic constants for sc Mg at zero temperature v006	view	1791

ElasticConstantsHexagonal__TD_612503193866_004

Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Al at zero temperature v004		view	1560
Elastic constants for hcp Mg at zero temperature v004		view	1878

EquilibriumCrystalStructure__TD_457028483760_002

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v002	view	236984
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_ah v002	view	226457
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A2B_tI24_141_2e_e v002	view	46907
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f v002	view	426778
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v002	view	676623
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cF4_225_a v002	view	52011
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v002	view	56750
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002	view	76344
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v002	view	64527
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v002	view	81792

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003	view	6104507
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001	view	19639193
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001	view	16733078
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001	view	69243176

LatticeConstantCubicEnergy__TD_475411767977_007

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Al v007	view	1535
Equilibrium zero-temperature lattice constant for bcc Mg v007	view	1695
Equilibrium zero-temperature lattice constant for diamond Al v007	view	2271
Equilibrium zero-temperature lattice constant for diamond Mg v007	view	4063
Equilibrium zero-temperature lattice constant for fcc Al v007	view	4095
Equilibrium zero-temperature lattice constant for fcc Mg v007	view	3839
Equilibrium zero-temperature lattice constant for sc Al v007	view	1919
Equilibrium zero-temperature lattice constant for sc Mg v007	view	2175

LatticeConstantHexagonalEnergy__TD_942334626465_005

Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Al v005		view	14740
Equilibrium lattice constants for hcp Mg v005		view	25310

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002		view	1003889

PhononDispersionCurve__TD_530195868545_004

Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Phonon dispersion relations for fcc Al v004		view	51982

StackingFaultFccCrystal__TD_228501831190_002

Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC lattice at zero temperature and pressure.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Stacking and twinning fault energies for fcc Al v002		view	8286239

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004

High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Broken-bond fit of high-symmetry surface energies in fcc Al v004		view	29046

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for fcc Al		view	347930
Monovacancy formation energy and relaxation volume for hcp Mg		view	309132

VacancyFormationMigration__TD_554849987965_001

Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for fcc Al		view	1569221
Vacancy formation and migration energy for hcp Mg		view	706757

Errors

ElasticConstantsCubic__TD_011862047401_006

Test	Error Categories	Link to Error page
Elastic constants for diamond Al at zero temperature v001	other	view
Elastic constants for diamond Mg at zero temperature v001	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v000	other	view
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v000	other	view

LatticeConstantCubicEnergy__TD_475411767977_006

Test	Error Categories	Link to Error page
Equilibrium zero-temperature lattice constant for bcc Mg	other	view
Equilibrium zero-temperature lattice constant for diamond Al	other	view
Equilibrium zero-temperature lattice constant for diamond Mg	other	view

LatticeConstantHexagonalEnergy__TD_942334626465_004

Test	Error Categories	Link to Error page
Equilibrium lattice constants for hcp Al	other	view
Equilibrium lattice constants for hcp Mg	other	view

Files

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almg.liu.eam.alloy
kimprovenance.edn
kimspec.edn

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EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000.zip	Zip	Windows archive

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This Model requires a Model Driver. Archives for the Model Driver EAM_Dynamo__MD_120291908751_005 appear below.

EAM_Dynamo__MD_120291908751_005.txz	Tar+XZ	Linux and OS X archive
EAM_Dynamo__MD_120291908751_005.zip	Zip	Windows archive

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EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

Files

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