Title
A single sentence description.
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LAMMPS MEAM potential for Al developed by Pascuet and Fernandez (2015) v000 |
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Description | Interaction for both pure Al and Al–U alloys of the MEAM type are developed. The obtained Al interatomic potential assures its compatibility with the details of the framework presently adopted. The Al–U interaction fits various properties of the Al2U, Al3U and Al4U intermetallics. The potential verifies the stability of the intermetallic structures in a temperature range compatible with that observed in the phase diagram, and also takes into account the greater stability of these structures relative to others that are competitive in energy. The intermetallics are characterized by calculating elastic and thermal properties and point defect parameters. Molecular dynamics simulations show a growth of the Al3U intermetallic in the Al/U interface in agreement with experimental evidence. |
Species
The supported atomic species.
| Al |
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) |
Contributor |
Daniel S. Karls |
Maintainer |
Daniel S. Karls |
Developer |
Maria I. Pascuet Julián R. Fernández |
Published on KIM | 2019 |
How to Cite |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Pascuet MI, Fernández JR. Atomic interaction of the MEAM type for the study of intermetallics in the Al–U alloy. Journal of Nuclear Materials. 2015;467:229–39. doi:10.1016/j.jnucmat.2015.09.030 — (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] Pascuet MI, Fernández JR. LAMMPS MEAM potential for Al developed by Pascuet and Fernandez (2015) v000. OpenKIM; 2019. doi:10.25950/a95ca5d9 [3] 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 [4] 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. ![]() 33 Citations (25 used)
Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the .
USED (high confidence) S. Kawano and J. Mason, “Classification of atomic environments via the Gromov–Wasserstein distance,” Computational Materials Science. 2020. link Times cited: 5 USED (high confidence) D. R. Pratt, L. Morrissey, and S. Nakhla, “Molecular dynamics simulations of nanoindentation – the importance of force field choice on the predicted elastic modulus of FCC aluminum,” Molecular Simulation. 2020. link Times cited: 5 Abstract: ABSTRACT Molecular Dynamics (MD) was used to determine the a… read more USED (high confidence) S. Subedi, L. Morrissey, S. M. Handrigan, and S. Nakhla, “The effect of many-body potential type and parameterisation on the accuracy of predicting mechanical properties of aluminium using molecular dynamics,” Molecular Simulation. 2020. link Times cited: 8 Abstract: ABSTRACT As opposed to traditional laboratory testing, Molec… read more USED (low confidence) Y. Gu et al., “Enhanced machinability of aluminium-based silicon carbide by non-resonant vibration-assisted magnetorheological finishing,” Journal of Materials Processing Technology. 2023. link Times cited: 0 USED (low confidence) T. Yang, X. Han, W. Li, X. Chen, and P. Liu, “Angular dependent potential for Al-Zr binary system to study the initial heterogeneous nucleation behavior of liquid Al on L12-Al3Zr,” Computational Materials Science. 2023. link Times cited: 0 USED (low confidence) Z. Yu et al., “Phase transformation behavior of aluminum under high hydrostatic pressure: A molecular dynamics study,” Materials Today Communications. 2023. link Times cited: 0 USED (low confidence) 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 USED (low confidence) B. Samanta, A. P., and S. Balakrishnan, “Experimental determination of phase equilibria and phase stability in the Al-U system by using DSC, spot-technique and XRD,” Thermochimica Acta. 2022. link Times cited: 0 USED (low confidence) Z. Yan, C. Zhang, X. Liu, Q. Miao, M. Fang, and W. Kang, “Accurate path-integral molecular dynamics calculation of aluminum with improved empirical ionic potentials,” Physical Review B. 2022. link Times cited: 0 USED (low confidence) H. Liu et al., “Higher-order elastic constitutive relation: Micro mechanism and application to acoustoelasticity,” Comput. Phys. Commun. 2022. link Times cited: 0 USED (low confidence) S. Roy, A. Dutta, and N. Chakraborti, “A novel method of determining interatomic potential for Al and Al-Li alloys and studying strength of Al-Al3Li interphase using evolutionary algorithms,” Computational Materials Science. 2021. link Times cited: 13 USED (low confidence) Z. Aitken, V. Sorkin, Z. Yu, S. Chen, Z. Wu, and Y.-W. Zhang, “Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals,” Physical Review B. 2021. link Times cited: 5 USED (low confidence) S. Starikov, I. Gordeev, Y. Lysogorskiy, L. Kolotova, and S. Makarov, “Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al systems,” Computational Materials Science. 2020. link Times cited: 19 USED (low confidence) J. Wang, S. Shin, and S. Lee, “Interatomic Potential Model Development: Finite‐Temperature Dynamics Machine Learning,” Advanced Theory and Simulations. 2019. link Times cited: 2 Abstract: Developing an accurate interatomic potential model is a prer… read more USED (low confidence) R. Voskoboinikov, “A contribution of L10 ordered crystal structure to the high radiation tolerance of γ-TiAl intermetallics,” Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. 2019. link Times cited: 9 USED (low confidence) W. Ouyang, W. Lai, and Z. Zhang, “Molecular dynamics study of displacement cascades near U/Al interface,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 0 USED (low confidence) W. Yang, P. Chen, W. Lai, and Z. Zhang, “Molecular dynamics simulations of displacement cascade and threshold energy in ordered alloy Al3U,” Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 2019. link Times cited: 3 USED (low confidence) H. Wang, X. Guo, L. Zhang, H. Wang, and J. Xue, “Deep learning inter-atomic potential model for accurate irradiation damage simulations,” Applied Physics Letters. 2019. link Times cited: 32 Abstract: We propose a hybrid scheme that interpolates smoothly the Zi… read more USED (low confidence) H. Mori and N. Matubayasi, “Resin filling into nano-sized pore on metal surface analyzed by all-atom molecular dynamics simulation over a variety of resin and pore sizes,” Polymer. 2018. link Times cited: 14 USED (low confidence) L. Kniznik, P. Alonso, P. Gargano, and G. Rubiolo, “Evaluación de caminos de difusión de Al en UAl4,” Matéria (Rio de Janeiro). 2018. link Times cited: 0 Abstract: RESUMEN Obtenida la estructura de defectos puntuales estable… read more USED (low confidence) K. Fidanyan and V. Stegailov, “Vibrational properties of bcc U and Mo at different temperatures,” Journal of Physics: Conference Series. 2016. link Times cited: 2 Abstract: An accurate description of the vibrational density of states… read more USED (low confidence) P. Gargano, L. Kniznik, P. Alonso, M. Forti, and G. Rubiolo, “Concentration of constitutional and thermal defects in UAl4,” Journal of Nuclear Materials. 2016. link Times cited: 2 USED (low confidence) S. Y. Korostelev, E. E. Slyadnikov, and I. Turchanovsky, “The resistance of amorphous metals to thermal effects. Molecular dynamics modeling,” PHYSICAL MESOMECHANICS OF CONDENSED MATTER: Physical Principles of Multiscale Structure Formation and the Mechanisms of Nonlinear Behavior: MESO2022. 2023. link Times cited: 0 USED (low confidence) L. Bajtošová et al., “Deformation mechanisms of Al thin films: In-situ TEM and molecular dynamics study,” Scripta Materialia. 2022. link Times cited: 2 USED (low confidence) B. Modak, K. Ghoshal, K. Srinivasu, and T. Ghanty, “Exploring the electronic structure and thermal properties of UAl3 using density functional theory calculations,” Journal of Physics and Chemistry of Solids. 2020. link Times cited: 2 NOT USED (low confidence) H. Liu, T. Liu, P. Yang, X. Liu, X. Li, and Y. Wang, “Modeling of acoustoelastic effects based on anharmonic atomic interaction,” International Journal of Mechanical Sciences. 2022. link Times cited: 0 NOT USED (low confidence) T. Wen, L. Zhang, H. Wang, W. E, and D. Srolovitz, “Deep Potentials for Materials Science,” Materials Futures. 2022. link Times cited: 54 Abstract:
To fill the gap between accurate (and expensive) ab initio… read more NOT USED (low confidence) H. Chen 陈 et al., “Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy,” Chinese Physics B. 2021. link Times cited: 1 Abstract: The short-range repulsive interactions of any force field mu… read more NOT USED (high confidence) L. Morrissey and S. Nakhla, “Considerations when calculating the mechanical properties of single crystals and bulk polycrystals from molecular dynamics simulations,” Molecular Simulation. 2020. link Times cited: 4 Abstract: ABSTRACT The choice of a proper interatomic potential is cri… read more NOT USED (high confidence) 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 NOT USED (high confidence) W. Y. Huen, H.-S. Lee, V. Vimonsatit, P. Mendis, and H.-seung Lee, “Transversely isotropic elastic-plastic properties in thermal arc sprayed Al–Zn coating: a microporomechanics approach,” Scientific Reports. 2020. link Times cited: 3 NOT USED (high confidence) L. Zhang, Y. Shibuta, X. Huang, C. Lu, and M. Liu, “Grain boundary induced deformation mechanisms in nanocrystalline Al by molecular dynamics simulation: From interatomic potential perspective,” Computational Materials Science. 2019. link Times cited: 39 NOT USED (high confidence) L. Hale, “Comparing Modeling Predictions of Aluminum Edge Dislocations: Semidiscrete Variational Peierls–Nabarro Versus Atomistics,” JOM. 2018. link Times cited: 7 |
Funding | Not available |
Short KIM ID
The unique KIM identifier code.
| SM_811588957187_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.
| Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 |
DOI |
10.25950/a95ca5d9 https://doi.org/10.25950/a95ca5d9 https://commons.datacite.org/doi.org/10.25950/a95ca5d9 |
KIM Item Type | Simulator Model |
KIM API Version | 2.1 |
Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
Potential Type | meam |
Simulator Potential | meam/c |
Run Compatibility | portable-models |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
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P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
F | 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 | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
F | 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 |
N/A | 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 |
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.
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.
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.
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)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.
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.
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.
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.
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.
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) |
---|---|---|---|
Cohesive energy versus lattice constant curve for bcc Al v004 | view | 2061 | |
Cohesive energy versus lattice constant curve for diamond Al v004 | view | 2135 | |
Cohesive energy versus lattice constant curve for fcc Al v004 | view | 1930 | |
Cohesive energy versus lattice constant curve for sc Al v004 | view | 1880 |
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 bcc Al at zero temperature v006 | view | 2335 | |
Elastic constants for diamond Al at zero temperature v001 | view | 10940 | |
Elastic constants for fcc Al at zero temperature v006 | view | 2463 | |
Elastic constants for sc Al at zero temperature v006 | view | 2303 |
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 | view | 6642 |
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 Al in AFLOW crystal prototype A_cF4_225_a v002 | view | 89964 | |
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v002 | view | 90995 |
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) |
---|---|---|---|
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v002 | view | 6620977 | |
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v000 | view | 20271011 | |
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v000 | view | 12678060 | |
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v000 | view | 55649631 |
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 zero-temperature lattice constant for bcc Al v007 | view | 2271 | |
Equilibrium zero-temperature lattice constant for diamond Al v007 | view | 8157 | |
Equilibrium zero-temperature lattice constant for fcc Al v007 | view | 10588 | |
Equilibrium zero-temperature lattice constant for sc Al v007 | view | 7549 |
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 | view | 10428 |
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 | 2940771 |
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 | 58604 |
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 | 14020331 |
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 | 249514 |
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 | 3305560 |
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 | 8869871 |
Test | Error Categories | Link to Error page |
---|---|---|
Cohesive energy versus lattice constant curve for bcc Al v004 | other | view |
Cohesive energy versus lattice constant curve for diamond Al v004 | other | view |
Cohesive energy versus lattice constant curve for fcc Al v004 | other | view |
Cohesive energy versus lattice constant curve for sc Al v004 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Equilibrium lattice constants for hcp Al v005 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v001 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
Phonon dispersion relations for fcc Al | other | view |
Verification Check | Error Categories | Link to Error page |
---|---|---|
PeriodicitySupport__VC_895061507745_003 | other | view |
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000.txz | Tar+XZ | Linux and OS X archive |
Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000.zip | Zip | Windows archive |