Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ru developed by Fortini et al. (2008) v005

Fortini, Andrea; Mikhail I. Mendelev; Sergey V. Buldyrev; David J. Srolovitz

doi:10.25950/5839786a

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EAM_Dynamo_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_005

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Interatomic potential for Ruthenium (Ru).
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Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ru developed by Fortini et al. (2008) v005
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.	We develop and validate an interatomic potential for ruthenium based on the embedded atom method framework with the Finnis-Sinclair representation. We confirm that the potential yields a stable hcp lattice with reasonable lattice and elastic constants and surface and stacking fault energies.
Species The supported atomic species.	Ru
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	The potential was developed to simulate the plastic deformation in Ru. Note that the melting temperature is significantly different from the experimental value.
Content Origin	http://www.ctcms.nist.gov/potentials/Ru.html

Contributor	Mikhail I. Mendelev
Maintainer	Mikhail I. Mendelev
Developer	Fortini, Andrea Mikhail I. Mendelev Sergey V. Buldyrev David J. Srolovitz
Published on KIM	2018
How to Cite	Click here to download this 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. 39 Citations (8 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 . J. Zhong, “Atomistic Simulation of Severely Adhesive Wear on a Rough Aluminum Substrate.” 2020. link Times cited: 0 Abstract: In this Chapter, a severely adhesive wear on a rough aluminu… read more Abstract: In this Chapter, a severely adhesive wear on a rough aluminum (Al) substrate is simulated by molecular dynamics (MD) under a high velocity impact of a hard-asperity (a hard-tip) with the Al-asperity. Multiple simulations include effects of four factors: the inter-asperity bonding, the geometry overlap between two asperities, the impact velocity between two asperities and the starting temperature of the Al-substrate. It is observed that the deformation mechanism on the Al-substrate would involve a local melting (from 1200 to 2500 K) which forms liquid type layers (amorphous textures) in the contact area between two asperities. Also, temperature profiles on the hard-tip and the Al-substrate is depicted. Moreover, a method in the Design of Experiments (DOE) is employed to interpret above all simulations. The DOE results indicate that the inter-asperity bonding and the geometry overlap between two asperities would substantially increase the wear rate (for about 53.56% and 67.29% contributions), while the starting temperature of the Al-substrate and the impact velocity between two asperities would play less important roles (about 10.30% and 6.61%) in raising the wear rate. read less X. Liu, X. Wen, and R. Hoffmann, “Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics,” ACS Catalysis. 2018. link Times cited: 43 Abstract: Many heterogeneous reactions catalyzed by nanoparticles occu… read more Abstract: Many heterogeneous reactions catalyzed by nanoparticles occur at relatively high temperatures, which may modulate the surface morphology of nanoparticles during reaction. Inspired by the discovery of dynamic formation of active sites on gold nanoparticles, we explore theoretically the nature of the highly mobile atoms on the surface of nanoparticles of various sizes for 11 transition metals. Using molecular dynamics simulations, on a 3 nm Fe nanoparticle as an example, the effect of surface premelting and overall melting on the structure and physical properties of the nanoparticles is analyzed. When the nanoparticle is heated up, the atoms in the outer shell appear amorphous already at 900 K. Surface premelting is reached at 1050 K, with more than three liquid atoms, based on the Lindemann criterion. The activated atoms may transfer their extra kinetic energy to the rest of the nanoparticle and activate other atoms. The dynamic studies indicate that the number of highly mobile atoms on the surface increas... read less J. Zhong, R. Shakiba, and J. B. Adams, “Molecular dynamics simulation of severe adhesive wear on a rough aluminum substrate,” Journal of Physics D: Applied Physics. 2013. link Times cited: 41 Abstract: Severe adhesive wear on a rough aluminum (Al) substrate is s… read more Abstract: Severe adhesive wear on a rough aluminum (Al) substrate is simulated by a hard Lennard-Jones asperity impacting an Al-asperity at high speeds using molecular dynamics (MD). Multiple simulations investigate the effects of variations in the inter-asperity bonding, the geometric overlap between two asperities, the relative impact velocity and the starting temperature. The effect of these experimental variables on degree of adhesive wear and the temperature profiles are discussed, and a design of experiments method is used to help interpret the results. The results indicate that increasing the inter-asperity bonding, the geometric overlap and the starting temperature of two asperities will substantially increase the wear rate, while raising the impact velocity slightly decreases the wear rate. It is observed that the deformation mechanism involves local melting and the formation of a liquid like layer in the contact area between two asperities, and the amorphous deformation of the Al-asperity. read less H. Eid, G. Adams, N. McGruer, A. Fortini, S. Buldyrev, and D. Srolovitz, “A Combined Molecular Dynamics and Finite Element Analysis of Contact and Adhesion of a Rough Sphere and a Flat Surface,” Tribology Transactions. 2011. link Times cited: 27 Abstract: A combined molecular dynamics and finite element model and s… read more Abstract: A combined molecular dynamics and finite element model and simulation of contact and adhesion between a rough sphere and a flat surface has been developed. This model uses the results of molecular dynamics (MD) simulations, obtained using an embedded atom potential, of a nanoscale Ru-Ru asperity contact. A continuum finite element model of an elastic–plastic microscale Ru-Ru contact bump is then created. In this model, the surface roughness is represented by a system of nanoscale asperities, each of which is represented by a nonlinear hysteretic force vs. distance relationship. The nonlinear hysteretic character of these relations is determined from curve-fits of the MD results. Load vs. interference and contact area vs. interference are determined using this two-scale model for loading and unloading. Comparisons with a single-scale continuum model show that the effect of the nanoscale asperities is to reduce both the adhesion and the real area of contact. The choice of Ru as the material for this work is due to its relevance in microswitches. read less S. Solhjoo and A. Vakis, “Single asperity nanocontacts: Comparison between molecular dynamics simulations and continuum mechanics models,” Computational Materials Science. 2015. link Times cited: 32 P. Süle and M. Szendrő, “The classical molecular dynamics simulation of graphene on Ru(0001) using a fitted Tersoff interface potential,” Surface and Interface Analysis. 2013. link Times cited: 6 Abstract: The accurate molecular dynamics simulation of weakly bound a… read more Abstract: The accurate molecular dynamics simulation of weakly bound adhesive complexes, such as supported graphene (gr), is challenging because of the lack of an adequate interface potential. Instead of the widely used Lennard‐Jones potential for weak and long‐range interactions, we use a newly parameterized Tersoff potential for gr/Ru(0001) system. The new interfacial force field provides adequate moire superstructures in accordance with scanning tunneling microscopy images and with density functional theory (DFT) results. In particular, the corrugation of ξ ≈ 1.0 ± 0.2 Å is found that is somewhat smaller than found by DFT approaches (ξ ≈ 1.2 Å) and is close to scanning tunneling microscope measurements (ξ ≈ 0.8 ± 0.3 Å). The new potential could open the way toward large‐scale simulations of supported gr with adequate moire supercells in many fields of gr research. Moreover, the new interface potential might provide a new strategy in general for obtaining accurate interaction potentials for weakly bound adhesion in large‐scale systems in which atomic dynamics is inaccessible yet by accurate DFT calculations. Copyright © 2013 John Wiley & Sons, Ltd. read less A. Broué et al., “Thermal and topological characterization of Au, Ru and Au/Ru based MEMS contacts using nanoindenter,” 2010 IEEE 23rd International Conference on Micro Electro Mechanical Systems (MEMS). 2010. link Times cited: 13 Abstract: This paper reports the comparisons between several pairs of … read more Abstract: This paper reports the comparisons between several pairs of contact materials for micro switches. This study is done with a new methodology using a commercial nanoindenter coupled with electrical stimulation of test vehicles specially designed. The stability of the contact resistance, when the contact force increases, is studied for contact pairs of soft (Au/Au contact), harder (Ru/Ru contact) and mixed material configuration (Au/Ru contact). An enhanced stability of the bimetallic contact Au/Ru was demonstrated considering the sensitivity to power increase, and related topological modifications of the contact surfaces. read less A. B. Oliveira, A. Fortini, S. Buldyrev, and D. Srolovitz, “Dynamics of the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface: Molecular dynamics simulations,” Physical Review B. 2010. link Times cited: 6 Abstract: We study the dynamics of the contact between a pair of surfa… read more Abstract: We study the dynamics of the contact between a pair of surfaces (with properties designed to mimic ruthenium) via molecular dynamics simulations. In particular, we study the contact between a ruthenium surface with a single nanoasperity and a flat ruthenium surface. The results of such simulations suggest that contact behavior is highly variable. The goal of this study is to investigate the source and degree of this variability. We find that during compression, the behavior of the contact force displacement curves is reproducible, while during contact separation, the behavior is highly variable. Examination of the contact surfaces suggests that two separation mechanisms are in operation and give rise to this variability. One mechanism corresponds to the formation of a bridge between the two surfaces that plastically stretches as the surfaces are drawn apart and eventually separate in shear. This leads to a morphology after separation in which there are opposing asperities on the two surfaces. This plastic separation/bridge formation mechanism leads to a large work of separation. The other mechanism is a more brittle-like mode in which a crack propagates across the base of the asperity (slightly below the asperity/substrate junction) leading to most of the asperity on one surfacemore » or the other after separation and a slight depression facing this asperity on the opposing surface. This failure mode corresponds to a smaller work of separation. This failure mode corresponds to a smaller work of separation. Furthermore, contacts made from materials that exhibit predominantly brittle-like behavior will tend to require lower work of separation than those made from ductile-like contact materials.« less read less S. Mukesh and N. Lanzillo, “A Multiscale Simulation Study of the Structural Integrity of Damascene Interconnects in Advanced Technology Nodes,” IEEE Transactions on Electron Devices. 2023. link Times cited: 0 Abstract: The structural stability of tight-pitched (18 nm and below) … read more Abstract: The structural stability of tight-pitched (18 nm and below) damascene interconnects for back-end-of-line (BEOL) technologies are analyzed using force-field-based molecular dynamics simulations and finite-element modeling. At these pitches surface energy-dominated effects come into the picture, which lead to structural instability. The candidate metals analyzed are beyond copper (Cu) interconnect metals-ruthenium (Ru), cobalt (Co), and tungsten (W); and Cu is analyzed for reference. Cohesive traction and normal bonding energy are calculated using force-field- based molecular dynamics simulations and then fed as input to a finite-element analysis (FEA) tool, where their dependence on the physical dimensions of the interconnect lines is studied. The parameters studied for the BEOL structures are sidewall angle, aspect ratio, the internal stress of the metal, and modulus of elasticity of the dielectric material around the metal to understand the sensitivity of these parameters to the structural stability of the interconnects. We observe that a lower aspect ratio and higher modulus of elasticity of the dielectric results in stable structures whereas, intrinsic stress of the metal and side wall angle have a minor impact on the overall stability. The stability is analyzed at the seed-layer deposition step and based on this study, Co is the most stable alternate metal amongst Ru, Co, and W. read less M. Khajehvand, H. Seppänen, and P. Sepehrband, “Nanoscale contact behavior of (1 1 1) fcc metallic surfaces,” Computational Materials Science. 2019. link Times cited: 3 N. Chen, Q. Peng, Z. Jiao, I. van Rooyen, W. Skerjanc, and F. Gao, “Analytical bond-order potential for silver, palladium, ruthenium and iodine bulk diffusion in silicon carbide,” Journal of Physics: Condensed Matter. 2019. link Times cited: 6 Abstract: The analytical bond-order potential has been developed for s… read more Abstract: The analytical bond-order potential has been developed for simulating fission product (Ag, Pd, Ru, and I) behavior in SiC, especially for their diffusion. We have proposed adding experimentally available elastic constants and physical properties of the elements as well as important defect formation energies calculated from density functional theory simulation to the list of typical properties as the extensive fitting database. The results from molecular dynamics simulations are in a reasonable agreement with defect properties and energy barriers of their experimental/computational counterparts. The successful validation of the new potential has established a good reliability and transferability of the potentials, which enables the ability of simulation in extended scale. The kinetic behavior such as diffusion of different interstitials is then realized by applying the new interatomic potentials. The bulk diffusion is less likely to dominate the transport of the four fission products under pure thermal condition, when we refer to their extremely small values of the effective diffusion coefficients. The interstitial mechanism is hard for Pd, Ru, and I to access due to the high formation energy and high migration energy. However, it is found that the migration energy of silver is relatively low, which indicates Ag diffusion via an interstitial mechanism being feasible, especially under irradiation condition, where massive interstitials can be formed in high-temperature nuclear reactors. read less F. Yang, R. Carpick, and D. Srolovitz, “Mechanisms of Contact, Adhesion, and Failure of Metallic Nanoasperities in the Presence of Adsorbates: Toward Conductive Contact Design.,” ACS nano. 2017. link Times cited: 17 Abstract: The properties of contacting interfaces are strongly affecte… read more Abstract: The properties of contacting interfaces are strongly affected not only by the bulk and surface properties of contacting materials but also by the ubiquitous presence of adsorbed contaminants. Here, we focus on the properties of single asperity contacts in the presence of adsorbates within a molecular dynamics description of metallic asperity normal contact and a parametric description of adsorbate properties. A platinum-platinum asperity contact is modeled with adsorbed oligomers with variable properties. This system is particularly tailored to the context of nanoelectromechanical system (NEMS) contact switches, but the results are generally relevant to metal-metal asperity contacts in nonpristine conditions. Even though mechanical forces can displace adsorbate out of the contact region, increasing the adsorbate layer thickness and/or adsorbate/metal adhesion makes it more difficult for metal asperity/metal surface contact to occur, thereby lowering the electrical contact conductance. Contact separation is a competition between plastic necking in the asperity or decohesion at the asperity/substrate interface. The mechanism which operates at a lower tensile stress dominates. Necking dominates when the adsorbate/metal adhesion is strong and/or the adsorbate layer thickness is small. In broad terms, necking implies larger asperity deformation and mechanical work, as compared with decohesion. Optimal NEMS switch performance requires substantial contact conductance and minimal asperity deformation; these results indicate that these goals can be achieved by balancing the quantity of adsorbates and their adhesion to the metal surface. read less F. Delogu and C. Ricci, “The Mechanochemical Route to Nanoscale.” 2015. link Times cited: 0 W. Paul, D. Oliver, and P. Grütter, “Indentation-formed nanocontacts: an atomic-scale perspective.,” Physical chemistry chemical physics : PCCP. 2014. link Times cited: 15 Abstract: One-to-one comparisons between indentation experiments and a… read more Abstract: One-to-one comparisons between indentation experiments and atomistic modelling have until recently been hampered by the discrepancy in length scales of the two approaches. Here, we review progress in atomic-scale nanoindentation experiments employing scanning probe techniques to achieve depth-sensing indentation and field ion microscopy to permit detailed indenter characterization. This perspective addresses both mechanical (dislocation nucleation, defect structures, adhesion, indenter effects) and electronic (interface, disorder, and vacancy scattering) properties of indentation-formed contacts. read less F. Delogu, “A possible alloying mechanism in idealized collisions between Cu and Sn crystals,” Chemical Physics Letters. 2012. link Times cited: 18 M. I. Bâzu and T. I. Băjenescu, “6. Case Studies,” New Roots in America’s Sacred Ground. 2011. link Times cited: 0 A. Broué et al., “Characterization of gold/gold, gold/ruthenium, and ruthenium/ruthenium ohmic contacts in MEMS switches improved by a novel methodology,” Journal of Micro-nanolithography Mems and Moems. 2010. link Times cited: 12 Abstract: Comparisons between several pairs of contact materials are d… read more Abstract: Comparisons between several pairs of contact materials are done with a new methodology using a commercial nanoindenter coupled with electrical measurements on test vehicles specially designed to investigate microscale contact physics. Experimental measurements are obtained to characterize the response of a 5-µm2-square contact bump under electromechanical stress with increased applied current. The data provide a better understanding of microcontact behavior related to the impact of current at low- to medium-power levels. Contact temperature rise is observed, leading to shifts of the mechanical properties of contact materials and modifications of the contact surface. The stability of the contact resistance, when the contact force increases, is studied for contact pairs of soft (Au/Au contact), harder (Ru/Ru contact), and mixed material configuration (Au/Ru contact). An enhanced stability of the bimetallic contact Au/Ru is demonstrated, considering sensitivity to power increase related to creep effects and topological modifications of the contact surfaces. These results are compared to previous ones and discussed in a theoretical way by considering the temperature distribution around the hottest area at the contact interface. read less F. Delogu, S. Garroni, and G. Mulas, “Hydrogen reactivity toward carbon monoxide under mechanochemical processing,” International Journal of Hydrogen Energy. 2010. link Times cited: 5 G. Adams and N. McGruer, “A Review of Adhesion in an Ohmic Microswitch,” Journal of Adhesion Science and Technology. 2010. link Times cited: 19 Abstract: Due to fundamental scaling laws, the effect of surface force… read more Abstract: Due to fundamental scaling laws, the effect of surface forces becomes relatively large for microscale structures, such as MEMS. The operation of an ohmic MEMS microswitch relies on repeated make-and-break contacts, typically between each of two metal tips and a metal drain. Large contact forces are desirable for low contact resistance, but the resulting plastic deformation at this small scale, as well as the breaking through of contaminant films, further increases the adhesion force which can then exceed the restoring force of the actuator. This stuck-closed failure, also known as stiction, is a major hindrance to switch reliability and to the ultimate commercialization of these devices. In this article we review the experimental and modeling efforts which have been directed to achieving an improved understanding of adhesion in an ohmic MEMS microswitch. read less K. Kowalczyk-Gajewska and M. Ma’zdziarz, “Elastic properties of nanocrystalline materials of hexagonal symmetry: The core-shell model and atomistic estimates,” International Journal of Engineering Science. 2020. link Times cited: 5 M. Khajehvand and P. Sepehrband, “The effect of crystallographic misorientation and interfacial separation on jump-to-contact behavior and defect generation in aluminum,” Modelling and Simulation in Materials Science and Engineering. 2018. link Times cited: 4 Abstract: The jump-to-contact (JC) phenomenon for (111)-oriented surfa… read more Abstract: The jump-to-contact (JC) phenomenon for (111)-oriented surfaces in aluminum at room temperature is studied via molecular dynamics simulations. The effect of crystallographic misorientation and interfacial distance on the JC behavior and distribution of the resultant defects at the interface is investigated. The effect of misorientation on the critical distance for JC is found to be negligible. However, when JC occurs, different distribution of defects is observed for various misorientation angles. The density of defects is shown to be a function of interfacial distance for low misorientation angles, but independent of it for misorientation angles of ∼30 ± 10°. read less X. Zhang, O. Adelegan, F. Y. Yamaner, and Ö. Oralkan, “A Fast-Switching (1.35- μ\texts ) Low-Control-Voltage (2.5-V) MEMS T/R Switch Monolithically Integrated With a Capacitive Micromachined Ultrasonic Transducer,” Journal of Microelectromechanical Systems. 2018. link Times cited: 8 Abstract: This paper describes the design and fabrication of an electr… read more Abstract: This paper describes the design and fabrication of an electrostatic microelectromechanical systems (MEMS) switch that can be co-fabricated on the same substrate with a capacitive micromachined ultrasonic transducer (CMUT) as a transmit/receive switch. The structure of the switch is modified from a single CMUT cell. An interrupted transmission line is defined across the center of the cell with control electrodes on both sides to pull a movable plate down. The plate has an insulation layer underneath, and a metal bump is formed on the insulation layer and aligned to the transmission line gap, so that the switch could be turned ON by pulling down the plate with electrostatic force and making the metal bump close the gap in the transmission line. The switch was designed using a finite-element model and fabricated on a glass substrate using anodic bonding. A static characterization was first performed on a switch test structure, which showed that the dc switching voltage was 68 V and the ON-resistance was 50 $\Omega $ . The RFin-to-RFout isolation was measured as approximately 66 dB and insertion loss was approximately 4.85 dB for the frequency range commonly used for medical ultrasound imaging. Then, we performed the dynamic characterization in immersion. By setting the dc bias at 67 V, we found that the switch could be operated with a control-voltage as low as 2.5 V. The switching and release times are related to the rise time and fall time of the control signal, respectively. The minimum switching time was measured as 1.34 $\mu \text{s}$ with a control signal rise time of 300 ns, and the minimum release time was measured as 80 ns with a control signal fall time of 20 ns. We further demonstrated that a 1-kHz control signal with the optimized rise and fall times can be used to conduct and block a sinusoidal signal with 1-MHz frequency and 300-mVpp amplitude, as well as unipolar pulses with 5-Vpp amplitude, 500-ns pulse width, and 2-kHz repetition rate. The presented MEMS switch could potentially eliminate the high-voltage process requirement for the on-chip front-end electronics of a CMUT-based ultrasound imaging system and thus improve the overall system efficiency. [2017-0225] read less A. Basu, G. G. Adams, and N. Mcgruer, “A review of micro-contact physics, materials, and failure mechanisms in direct-contact RF MEMS switches,” Journal of Micromechanics and Microengineering. 2016. link Times cited: 43 Abstract: Direct contact, ohmic MEMS switches for RF applications have… read more Abstract: Direct contact, ohmic MEMS switches for RF applications have several advantages over other conventional switching devices. Advantages include lower insertion loss, higher isolation, and better switching figure-of-merit (cut-off frequency). The most important aspect of a direct-contact RF MEMS switch is the metal microcontact which can dictate the lifetime and reliability of the switch. Therefore, an understanding of contact reliability is essential for developing robust MEMS switches. This paper discusses and reviews the most important work done over the past couple of decades toward understanding ohmic micro-contacts. We initially discuss the contact mechanics and multi-physics models for studying Hertzian and multi-asperity contacts. We follow this with a discussion on models and experiments for studying adhesion. We then discuss experimental setups and the development of contact test stations by various groups for accelerated testing of microcontacts, as well as for analysis of contact reliability issues. Subsequently, we analyze a number of material transfer mechanisms in microcontacts under hot and cold switching conditions. We finally review the material properties that can help determine the selection of contact materials. A trade-off between contact resistance and high reliability is almost always necessary during selection of contact material; this paper discusses how the choice of materials can help address such trade-offs. read less S. Wilson and M. Mendelev, “A unified relation for the solid-liquid interface free energy of pure FCC, BCC, and HCP metals.,” The Journal of chemical physics. 2016. link Times cited: 37 Abstract: We study correlations between the solid-liquid interface (SL… read more Abstract: We study correlations between the solid-liquid interface (SLI) free energy and bulk material properties (melting temperature, latent heat, and liquid structure) through the determination of SLI free energies for bcc and hcp metals from molecular dynamics (MD) simulation. Values obtained for the bcc metals in this study were compared to values predicted by the Turnbull, Laird, and Ewing relations on the basis of previously published MD simulation data. We found that of these three empirical relations, the Ewing relation better describes the MD simulation data. Moreover, whereas the original Ewing relation contains two constants for a particular crystal structure, we found that the first coefficient in the Ewing relation does not depend on crystal structure, taking a common value for all three phases, at least for the class of the systems described by embedded-atom method potentials (which are considered to provide a reasonable approximation for metals). read less B. Ma, Z. You, Y. Ruan, S. Chang, and G. Zhang, “Electrostatically actuated MEMS relay arrays for high-power applications,” Microsystem Technologies. 2016. link Times cited: 17 B. Ma, Z. You, Y. Ruan, S. Chang, and G. Zhang, “Electrostatically actuated MEMS relay arrays for high-power applications,” Microsystem Technologies. 2015. link Times cited: 0 B. Ma, Z. You, Y. Ruan, S. Chang, and G. F. Zhang, “High-power mems relay array with improved reliability and consistency,” 2015 Transducers - 2015 18th International Conference on Solid-State Sensors, Actuators and Microsystems (TRANSDUCERS). 2015. link Times cited: 2 Abstract: This paper presents a power MEMS relay array with numerous i… read more Abstract: This paper presents a power MEMS relay array with numerous improvements in current-carrying capacity, which adopts silicon-on-insulator (SOI) anodic bonding technology to significantly improve the reliability and consistency of the relay matrix. The relay array is designed as a matrix of microcantilevers connected in parallel to allocate high power to individual relays. This method allows the relay matrix to be configured according to different power requirements. The proposed novel hollow suspended springs ensure that the microcantilevers driven by electrostatic parallel-plate actuators have small driving voltage and high stability. read less P. Baláž et al., “Hallmarks of mechanochemistry: from nanoparticles to technology.,” Chemical Society reviews. 2013. link Times cited: 863 Abstract: The aim of this review article on recent developments of mec… read more Abstract: The aim of this review article on recent developments of mechanochemistry (nowadays established as a part of chemistry) is to provide a comprehensive overview of advances achieved in the field of atomistic processes, phase transformations, simple and multicomponent nanosystems and peculiarities of mechanochemical reactions. Industrial aspects with successful penetration into fields like materials engineering, heterogeneous catalysis and extractive metallurgy are also reviewed. The hallmarks of mechanochemistry include influencing reactivity of solids by the presence of solid-state defects, interphases and relaxation phenomena, enabling processes to take place under non-equilibrium conditions, creating a well-crystallized core of nanoparticles with disordered near-surface shell regions and performing simple dry time-convenient one-step syntheses. Underlying these hallmarks are technological consequences like preparing new nanomaterials with the desired properties or producing these materials in a reproducible way with high yield and under simple and easy operating conditions. The last but not least hallmark is enabling work under environmentally friendly and essentially waste-free conditions (822 references). read less B. E. Gaddy, A. Kingon, and D. Irving, “Effects of alloying and local order in AuNi contacts for Ohmic radio frequency micro electro mechanical systems switches via multi-scale simulation,” Journal of Applied Physics. 2013. link Times cited: 3 Abstract: Ohmic RF-MEMS switches hold much promise for low power wirel… read more Abstract: Ohmic RF-MEMS switches hold much promise for low power wireless communication, but long-term degradation currently plagues their reliable use. Failure in these devices occurs at the contact and is complicated by the fact that the same asperities that bear the mechanical load are also important to the flow of electrical current needed for signal processing. Materials selection holds the key to overcoming the barriers that prevent widespread use. Current efforts in materials selection have been based on the material's (or alloy's) ability to resist oxidation as well as its room-temperature properties, such as hardness and electrical conductivity. No ideal solution has yet been found via this route. This may be due, in part, to the fact that the in-use changes to the local environment of the asperity are not included in the selection criteria. For example, Joule heating would be expected to raise the local temperature of the asperity and impose a non-equilibrium thermal gradient in the same region expected t... read less M. Walker, D. Berman, C. Nordquist, and J. Krim, “Electrical Contact Resistance and Device Lifetime Measurements of Au-RuO2-Based RF MEMS Exposed to Hydrocarbons in Vacuum and Nitrogen Environments,” Tribology Letters. 2011. link Times cited: 19 A. Broué et al., “Multi-Physical Characterization of Micro-Contact Materials for MEMS Switches,” 2010 Proceedings of the 56th IEEE Holm Conference on Electrical Contacts. 2010. link Times cited: 30 Abstract: NA… read more Abstract: NA read less C. Poulain, G. Jourdan, A. Peschot, and V. Mandrillon, “Contact Conductance Quantization in a MEMS Switch,” 2010 Proceedings of the 56th IEEE Holm Conference on Electrical Contacts. 2010. link Times cited: 7 Abstract: NA… read more Abstract: NA read less D. Berman, M. Walker, and J. Krim, “Contact voltage-induced softening of RF microelectromechanical system gold-on-gold contacts at cryogenic temperatures,” Journal of Applied Physics. 2010. link Times cited: 16 Abstract: A series of experiments were performed in vacuum environment… read more Abstract: A series of experiments were performed in vacuum environments to investigate the impact of rf micromechanical system switch contact voltage versus resistance for gold-on-gold contacts at cryogenic temperatures. The purpose of this work was twofold as follows: (1) to examine whether asperity heating models already validated for high temperature contacts were also applicable at cryogenic temperatures and (2) to explore the implications and validity of prior suggestions that contact temperatures between 338 and 373 K are high enough to dissociate adsorbed film and/or push them aside but low enough to prevent asperities from becoming soft and adherent. Measurements on two distinct switch types, fabricated at independent laboratories, were performed in the temperature range 79–293 K and for contact voltages ranging from 0.01 to 0.13 V. Contact resistance values at all temperatures were observed to be lower for higher contact voltages, consistent with the aforementioned asperity heating models, whereby increase... read less M. Walker, C. Nordquist, D. Czaplewski, G. Patrizi, N. McGruer, and J. Krim, “Impact of in situ oxygen plasma cleaning on the resistance of Ru and Au-Ru based rf microelectromechanical system contacts in vacuum,” Journal of Applied Physics. 2010. link Times cited: 46 Abstract: Contact resistance measurements are reported for radio frequ… read more Abstract: Contact resistance measurements are reported for radio frequency microelectromechanical system switches operating in an ultrahigh vacuum system equipped with in situ oxygen plasma cleaning capabilities. Ru-based contacts were prepared by means of standard sputtering techniques, sputtering followed by postdeposition oxidation, (surface RuO2) or reactive sputtering in the presence of oxygen (bulk RuO2). In situ oxygen plasma cleaning lowered the resistance of Ru contacts by two or more orders of magnitude but not lower than Au contacts, irrespective of whether the Au contacts were cleaned. The time dependence of the resistance was fit to power law extrapolations to infer contact creep properties and resistance values at t=∞. Time-dependent creep properties of mixed Au-Ru contacts were observed to be similar to those of Au-Au contacts, while the absolute value of the resistance of such contacts was more comparable to Ru-Ru contacts. Prior to, and for short oxygen plasma exposure times, bulk RuO2 resistance v... read less A. Broué et al., “Methodology to analyze failure mechanisms of ohmic contacts on MEMS switches,” 2009 IEEE International Reliability Physics Symposium. 2009. link Times cited: 12 Abstract: This paper demonstrates the efficiency of a new methodology … read more Abstract: This paper demonstrates the efficiency of a new methodology using a commercial nanoindenter coupling with electrical measurement on test vehicles specially designed to investigate the micro contact reliability. This study examines the response of gold contacts with 5 μm2 square bumps under various levels of current flowing through contact asperities. Contact temperature rising is observed leading to shifts of the mechanical properties of contact material, modifications of the contact topology and a diminution of the time dependence creep effect. The data provides a better understanding of micro-scale contact physics especially failure mechanisms due to the heating of the contact on MEMS switches. read less E. Pechenik, I. Kelson, and G. Makov, “Formulation of wide-ranging embedded-atom-type potentials: the role of mechanical stability,” Modelling and Simulation in Materials Science and Engineering. 2012. link Times cited: 1 Abstract: Wide-ranging inter-atomic potentials are necessary for model… read more Abstract: Wide-ranging inter-atomic potentials are necessary for modeling many problems in material physics that involve multiple atomic environments and phases. The domains of thermodynamic and mechanical stability of embedded-atom-type potentials are examined for the cubic phases. It is shown that the choice of the pair potential is critical in determining the domain of stability of embedded-atom-type potentials. In particular, the Lennard-Jones embedded-atom potential is shown not to stabilize the bcc phase. A simple four-parameter universal equation of state-based embedded-atom potential is shown to have a domain of stability for all the cubic phases and to reproduce the high-pressure equation of state. A model phase diagram for the three cubic phases is presented. This potential is fitted to 17 elemental systems and found to be able to reproduce both the elastic constants and the ground state crystalline structure. For elements with a low degree of elastic anisotropy, this potential can also reproduce the high-pressure behavior. read less T. Jacobs and A. Martini, “Measuring and Understanding Contact Area at the Nanoscale: A Review,” Applied Mechanics Reviews. 2017. link Times cited: 80 Abstract: The size of the mechanical contact between nanoscale bodies … read more Abstract: The size of the mechanical contact between nanoscale bodies that are pressed together under load has implications for adhesion, friction, and electrical and thermal transport at small scales. Yet, because the contact is buried between the two bodies, it is challenging to accurately measure the true contact area and to understand its dependence on load and material properties. Recent advancements in both experimental techniques and simulation methodologies have provided unprecedented insights into nanoscale contacts. This review provides a detailed look at the current understanding of nanocontacts. Experimental methods for determining contact area are discussed, including direct measurements using in situ electron microscopy, as well as indirect methods based on measurements of contact resistance, contact stiffness, lateral forces, and topography. Simulation techniques are also discussed, including the types of nanocontact modeling that has been performed and the various methods for extracting the magnitude of the contact area from a simulation. To describe and predict contact area, three different theories of nanoscale contact are reviewed: single-contact continuum mechanics; multi-contact continuum mechanics; and atomistic accounting. Representative results from nanoscale experimental and simulation investigations are presented in the context of these theories. Finally, the critical challenges are described, as well as the opportunities on the path to establishing a fundamental and actionable understanding of what it means to be “in contact” at the nanoscale. read less B. F. Toler, R. Coutu, and J. McBride, “A review of micro-contact physics for microelectromechanical systems (MEMS) metal contact switches,” Journal of Micromechanics and Microengineering. 2013. link Times cited: 127 Abstract: Innovations in relevant micro-contact areas are highlighted,… read more Abstract: Innovations in relevant micro-contact areas are highlighted, these include, design, contact resistance modeling, contact materials, performance and reliability. For each area the basic theory and relevant innovations are explored. A brief comparison of actuation methods is provided to show why electrostatic actuation is most commonly used by radio frequency microelectromechanical systems designers. An examination of the important characteristics of the contact interface such as modeling and material choice is discussed. Micro-contact resistance models based on plastic, elastic-plastic and elastic deformations are reviewed. Much of the modeling for metal contact micro-switches centers around contact area and surface roughness. Surface roughness and its effect on contact area is stressed when considering micro-contact resistance modeling. Finite element models and various approaches for describing surface roughness are compared. Different contact materials to include gold, gold alloys, carbon nanotubes, composite gold-carbon nanotubes, ruthenium, ruthenium oxide, as well as tungsten have been shown to enhance contact performance and reliability with distinct trade offs for each. Finally, a review of physical and electrical failure modes witnessed by researchers are detailed and examined. read less A. Broué et al., “Characterization of Au/Au, Au/Ru, and Ru/Ru ohmic contacts in MEMS switches improved by a novel methodology,” MOEMS-MEMS. 2010. link Times cited: 15 Abstract: Comparisons between several pairs of contact materials have … read more Abstract: Comparisons between several pairs of contact materials have been done with a new methodology using a commercial nanoindenter coupled with electrical measurements on test vehicles specially designed to investigate the micro-scale contact physics. Experimental measurements are obtained to characterize the response of a 5 μm2 square contact bump under electromechanical stress with increased applied current. The data provide a better understanding of micro-contact behaviour related to the impact of current at low- to medium-power levels. Contact temperature rise is observed, leading to shifts of the mechanical properties of contact materials and modifications of the contact surface. The stability of the contact resistance, when the contact force increases, is studied for contact pairs of soft (Au/Au contact), harder (Ru/Ru contact) and mixed material configuration (Au/Ru contact). An enhanced stability of the bimetallic contact Au/Ru is demonstrated considering sensitivity to power increase, related to creep effects and topological modifications of the contact surfaces. These results are compared to previous ones and discussed in a theoretical way by considering the temperature distribution around the hottest area at the contact interface. read less
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_114077951467_005
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_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_005
DOI	10.25950/5839786a https://doi.org/10.25950/5839786a https://commons.datacite.org/doi.org/10.25950/5839786a
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
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.	N/A

Previous Version	EAM_Dynamo_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_004

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 1.26619e-07 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
P The model is C^1 continuous. This means that the model has continuous energy and continuous 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: Ru

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: Ru

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: Ru

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: Ru

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: Ru

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.

(No matching species)

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.

(No matching species)

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: Ru

Cubic Crystal Basic Properties Table

Species: Ru

Tests

Disclaimer From Model Developer

The potential was developed to simulate the plastic deformation in Ru. Note that the melting temperature is significantly different from the experimental value.

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 Ru v004	view	7639
Cohesive energy versus lattice constant curve for diamond Ru v004	view	7012
Cohesive energy versus lattice constant curve for fcc Ru v004	view	7951
Cohesive energy versus lattice constant curve for sc Ru v004	view	8172

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 Ru at zero temperature v006	view	2047
Elastic constants for diamond Ru at zero temperature v001	view	13915
Elastic constants for fcc Ru at zero temperature v006	view	1951
Elastic constants for sc Ru at zero temperature v006	view	1919

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 Ru at zero temperature v004		view	1783

EquilibriumCrystalStructure__TD_457028483760_003

Equilibrium structure and energy for a crystal structure at zero temperature and pressure v003

Creators:
Contributor: ilia
Publication Year: 2025
DOI: https://doi.org/10.25950/866c7cfa

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	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 crystal structure and energy for Ru in AFLOW crystal prototype A_cF4_225_a v003		view	142178
Equilibrium crystal structure and energy for Ru in AFLOW crystal prototype A_hP2_194_c v003		view	171350

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 Ru v007	view	2623
Equilibrium zero-temperature lattice constant for diamond Ru v007	view	3647
Equilibrium zero-temperature lattice constant for fcc Ru v007	view	2527
Equilibrium zero-temperature lattice constant for sc Ru v007	view	2559

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 Ru v005		view	22604

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 hcp Ru		view	443637

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 hcp Ru		view	4328665

Errors

ElasticConstantsCubic__TD_011862047401_005

Test	Error Categories	Link to Error page
Elastic constants for diamond Ru at zero temperature v000	other	view

No Driver

Verification Check	Error Categories	Link to Error page
DimerContinuityC1__VC_303890932454_005	other	view

Files

CMakeLists.txt
LICENSE.CDDL
Ru.eam.fs
kimprovenance.edn
kimspec.edn

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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_FortiniMendelevBuldyrev_2008_Ru__MO_114077951467_005

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

Disclaimer From Model Developer

Errors

Files

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