Structural search for stable Mg–Ca alloys accelerated with a neural network interatomic model

Ibarra-Hernández, Wilfredo; Hajinazar, Samad; Avendaño-Franco, Guillermo; Bautista-Hernández, Alejandro; Kolmogorov, Aleksey N.; Romero, Aldo H.

doi:10.1039/c8cp05314f

Title: Structural search for stable Mg–Ca alloys accelerated with a neural network interatomic model

Journal Article · 15 October 2018 · Physical Chemistry Chemical Physics. PCCP

DOI: https://doi.org/10.1039/c8cp05314f · OSTI ID:1594861

^[1];

^[2]; Avendaño-Franco, Guillermo ^[3];

^[4]; Kolmogorov, Aleksey N. ^[2];

^[5]

West Virginia Univ., Morgantown, WV (United States); Benemérita Autonomous Univ. of Puebla (BUAP) (Mexico); West Virginia University
State Univ. of New York (SUNY), Binghamton, NY (United States)
West Virginia Univ., Morgantown, WV (United States)
Benemérita Autonomous Univ. of Puebla (BUAP) (Mexico)
West Virginia Univ., Morgantown, WV (United States); Benemérita Autonomous Univ. of Puebla (BUAP) (Mexico)

Here, we have combined a neural network formalism with metaheuristic structural global search algorithms to systematically screen the Mg–Ca binary system for new (meta)stable alloys. The combination of these methods allows for an efficient exploration of the potential energy surface beyond the possibility of the traditional searches based on ab initio energy evaluations. The identified pool of low-enthalpy structures was complemented with special quasirandom structures (SQS) at different stoichiometries. In addition to the only Mg–Ca phase known to form under standard synthesis conditions, C14-Mg₂Ca, the search has uncovered several candidate materials that could be synthesized under elevated temperatures or pressures. We demonstrate that the vibrational entropy lowers the relative free energy of several phases with magnesium kagome layers: C15 and C36 Laves structures at the 2:1 composition and an orthorhombic oS36 structure at the 7:2 composition. The estimated phase transition temperatures close to the melting point leave open the possibility of synthesizing the predicted materials at high temperatures. At high pressures up to 10 GPa, two new phases at the 1:1 and 3:1 Mg:Ca stoichiometries become thermodynamically stable and should form in multi-anvil experiments.

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Research Organization:: West Virginia Univ., Morgantown, WV (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0016176

OSTI ID:: 1594861

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 43 Vol. 20; ISSN 1463-9076; ISSN PPCPFQ

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

References (98)

Peierls-Distorted Monoclinic MnB 4 with a MnMn Bond Knappschneider, Arno; Litterscheid, Christian; George, Nathan C. Angewandte Chemie International Edition, Vol. 53, Issue 6 https://doi.org/10.1002/anie.201306548	journal	January 2014
First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems Behler, Jörg Angewandte Chemie International Edition, Vol. 56, Issue 42 https://doi.org/10.1002/anie.201703114	journal	August 2017
Optimization of equilibrium geometries and transition structures Schlegel, H. Bernhard Journal of Computational Chemistry, Vol. 3, Issue 2 https://doi.org/10.1002/jcc.540030212	journal	July 1982
Calculation of the electrostatic energy of the laves phases C14, C15, and C36 Rennert, P.; Radwan, A. M. physica status solidi (b), Vol. 77, Issue 2 https://doi.org/10.1002/pssb.2220770223	journal	October 1976
Cast magnesium alloys for elevated temperature applications Luo, A.; Pekguleryuz, M. O. Journal of Materials Science, Vol. 29, Issue 20 https://doi.org/10.1007/BF01171534	journal	January 1994
The Cr−Zr (Chromium-Zirconium) system Arias, D.; Abriata, J. P. Bulletin of Alloy Phase Diagrams, Vol. 7, Issue 3 https://doi.org/10.1007/BF02868997	journal	June 1986
Creep resistant Mg-Al-Ca alloys: Computational thermodynamics and experimental investigation Ozturk, Koray; Zhong, Yu; Liu, Zi-Kui JOM, Vol. 55, Issue 11 https://doi.org/10.1007/s11837-003-0208-6	journal	November 2003
Pressure induced phase transition behaviour in f-electron based dialuminides Sahu, P. Ch; Chandra Shekar, N. V. Pramana, Vol. 54, Issue 5 https://doi.org/10.1007/s12043-000-0115-0	journal	May 2000
The thermodynamic properties of Laves phases in mixtures of Ta+Co. Solid-electrolyte galvanic cell studies Rezukhina, T. N.; Kravchenko, L. I. The Journal of Chemical Thermodynamics, Vol. 4, Issue 5 https://doi.org/10.1016/0021-9614(72)90037-7	journal	September 1972
The constitution diagram of the molybdenum-hafnium binary system Taylor, A.; Doyle, N. J.; Kagle, B. J. Journal of the Less Common Metals, Vol. 3, Issue 4 https://doi.org/10.1016/0022-5088(61)90018-2	journal	August 1961
The Hafnium-chromium system Carlson, O. N.; Alexander, D. G. Journal of the Less Common Metals, Vol. 15, Issue 4 https://doi.org/10.1016/0022-5088(68)90101-X	journal	August 1968
The effect of high pressure on the crystal structure of LaOs2 and CeOs2 Cannon, John F.; Robertson, Donald L.; Hall, H. Tracy Journal of the Less Common Metals, Vol. 31, Issue 1 https://doi.org/10.1016/0022-5088(73)90142-2	journal	April 1973
Phase transitions in alkaline earth metals under pressure Olijnyk, H.; Holzapfel, W. B. Physics Letters A, Vol. 100, Issue 4 https://doi.org/10.1016/0375-9601(84)90757-6	journal	January 1984
Improved heat resistance of Mg-Al alloys by the Ca addition Ninomiya, R.; Ojiro, T.; Kubota, K. Acta Metallurgica et Materialia, Vol. 43, Issue 2 https://doi.org/10.1016/0956-7151(94)00269-N	journal	February 1995
Microstructural evolution and mechanical properties of a CrCr2Hf alloy Kumar, K. S.; Miracle, D. B. Intermetallics, Vol. 2, Issue 4 https://doi.org/10.1016/0966-9795(94)90012-4	journal	January 1994
Magnesium Mordike, B. L.; Ebert, T. Materials Science and Engineering: A, Vol. 302, Issue 1 https://doi.org/10.1016/S0921-5093(00)01351-4	journal	April 2001
Magnetic and electrical properties of Sc(M1−xSix)2−y (M=Fe, Co, Ni) Kotur, B. Ya.; Gratz, E.; Bauer, E. Journal of Alloys and Compounds, Vol. 278, Issue 1-2 https://doi.org/10.1016/S0925-8388(98)00642-2	journal	August 1998
Thermodynamic assessment of the Hf–Mo and Hf–W systems Shao, G. Intermetallics, Vol. 10, Issue 5 https://doi.org/10.1016/S0966-9795(02)00017-1	journal	May 2002
Microstructures and defect structures in ZrCr2 Laves phase based intermetallic compounds Kanazawa, S.; Kaneno, Y.; Inoue, H. Intermetallics, Vol. 10, Issue 8 https://doi.org/10.1016/S0966-9795(02)00057-2	journal	August 2002
Preface to viewpoint set on: phase transformations and deformation in magnesium alloys Nie, J. F. Scripta Materialia, Vol. 48, Issue 8 https://doi.org/10.1016/S1359-6462(02)00587-0	journal	April 2003
Solidification paths and eutectic intermetallic phases in Mg–Al–Ca ternary alloys Suzuki, A.; Saddock, N. D.; Jones, J. W. Acta Materialia, Vol. 53, Issue 9 https://doi.org/10.1016/j.actamat.2005.03.001	journal	May 2005
Stability of 41 metal–boron systems at 0GPa and 30GPa from first principles Van Der Geest, A. G.; Kolmogorov, A. N. Calphad, Vol. 46 https://doi.org/10.1016/j.calphad.2014.03.005	journal	September 2014
Modified embedded-atom method interatomic potentials for Mg–X (X=Y, Sn, Ca) binary systems Kim, Ki-Hyun; Jeon, Jong Bae; Lee, Byeong-Joo Calphad, Vol. 48 https://doi.org/10.1016/j.calphad.2014.10.001	journal	March 2015
AFLOW: An automatic framework for high-throughput materials discovery Curtarolo, Stefano; Setyawan, Wahyu; Hart, Gus L. W. Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.005	journal	June 2012
Mechanical, electronic and thermodynamic properties of Mg2Ca Laves phase under high pressure: A first-principles calculation Mao, Pingli; Yu, Bo; Liu, Zheng Computational Materials Science, Vol. 88 https://doi.org/10.1016/j.commatsci.2014.03.006	journal	June 2014
Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A=Ca, Sr and Ba) compounds from first principles calculations Liu, Yong; Hu, Wen-Cheng; Li, De-Jiang Computational Materials Science, Vol. 97 https://doi.org/10.1016/j.commatsci.2014.10.005	journal	February 2015
PHON: A program to calculate phonons using the small displacement method Alfè, Dario Computer Physics Communications, Vol. 180, Issue 12 https://doi.org/10.1016/j.cpc.2009.03.010	journal	December 2009
Amp: A modular approach to machine learning in atomistic simulations Khorshidi, Alireza; Peterson, Andrew A. Computer Physics Communications, Vol. 207 https://doi.org/10.1016/j.cpc.2016.05.010	journal	October 2016
Structure and stability of Laves phases part II—structure type variations in binary and ternary systems Stein, F.; Palm, M.; Sauthoff, G. Intermetallics, Vol. 13, Issue 10 https://doi.org/10.1016/j.intermet.2004.11.001	journal	January 2005
Experimental reinvestigation of the Co–Nb phase diagram Stein, F.; Jiang, D.; Palm, M. Intermetallics, Vol. 16, Issue 6 https://doi.org/10.1016/j.intermet.2008.02.017	journal	June 2008
Enthalpies of formation of magnesium compounds from first-principles calculations Zhang, Hui; Shang, Shunli; Saal, James E. Intermetallics, Vol. 17, Issue 11 https://doi.org/10.1016/j.intermet.2009.03.017	journal	November 2009
Thermodynamic properties of Laves phases in the Mg–Al–Ca system at finite temperature from first-principles Zhang, Hui; Shang, Shun-Li; Wang, Yi Intermetallics, Vol. 22 https://doi.org/10.1016/j.intermet.2011.08.019	journal	March 2012
Crystal structure, layer defects, and the origin of plastic deformability of Nb2Co7 Leineweber, A.; Kreiner, G.; Grüner, D. Intermetallics, Vol. 25 https://doi.org/10.1016/j.intermet.2012.02.008	journal	June 2012
First principles studies on the structural, elastic, electronic properties and heats of formation of Mg–AE (AE = Ca, Sr, Ba) intermetallics Yang, Zhiwen; Du, Jinglian; Wen, Bin Intermetallics, Vol. 32 https://doi.org/10.1016/j.intermet.2012.09.002	journal	January 2013
The native point defects in C14 Mg 2 Ca Laves phase: A first-principles study Shao, Lin; Shi, Tao-Tao; Zheng, Jie Intermetallics, Vol. 65 https://doi.org/10.1016/j.intermet.2015.05.010	journal	October 2015
Contribution of first-principles energetics to the Ca–Mg thermodynamic modeling Zhong, Yu; Ozturk, Koray; Sofo, Jorge O. Journal of Alloys and Compounds, Vol. 420, Issue 1-2 https://doi.org/10.1016/j.jallcom.2005.10.033	journal	August 2006
Design of Mg alloys: The effects of Li concentration on the structure and elastic properties in the Mg-Li binary system by first principles calculations Pavlic, Olivia; Ibarra-Hernandez, Wilfredo; Valencia-Jaime, Irais Journal of Alloys and Compounds, Vol. 691 https://doi.org/10.1016/j.jallcom.2016.08.217	journal	January 2017
Phase stability, mechanical property, and electronic structure of an Mg–Ca system Zhou, Peng; Gong, H. R. Journal of the Mechanical Behavior of Biomedical Materials, Vol. 8 https://doi.org/10.1016/j.jmbbm.2011.12.001	journal	April 2012
Mechanical, thermal, and physical properties of Mg–Ca compounds in the framework of the modified embedded-atom method Groh, Sébastien Journal of the Mechanical Behavior of Biomedical Materials, Vol. 42 https://doi.org/10.1016/j.jmbbm.2014.11.012	journal	February 2015
A first-principles study on the structural stability of Al2Ca Al4Ca and Mg2Ca phases Zhou, D. W.; Liu, J. S.; Peng, P. Materials Letters, Vol. 62, Issue 2 https://doi.org/10.1016/j.matlet.2007.04.110	journal	January 2008
Structure and transition of eutectic (Mg,Al)Ca Laves phase in a die-cast Mg?Al?Ca base alloy Suzuki, A.; Saddock, N.; Jones, J. Scripta Materialia, Vol. 51, Issue 10 https://doi.org/10.1016/j.scriptamat.2004.07.011	journal	November 2004
High fracture toughness of extruded Mg–Zn–Y alloy by the synergistic effect of grain refinement and dispersion of quasicrystalline phase Somekawa, Hidetoshi; Singh, Alok; Mukai, Toshiji Scripta Materialia, Vol. 56, Issue 12 https://doi.org/10.1016/j.scriptamat.2007.02.024	journal	June 2007
Improvement in the age-hardening response of Mg–Y–Zn alloys by Ag additions Zhu, Y. M.; Morton, A. J.; Nie, J. F. Scripta Materialia, Vol. 58, Issue 7 https://doi.org/10.1016/j.scriptamat.2007.11.003	journal	April 2008
Enhanced precipitation hardening of Mg–Ca alloy by Al addition Jayaraj, J.; Mendis, C. L.; Ohkubo, T. Scripta Materialia, Vol. 63, Issue 8 https://doi.org/10.1016/j.scriptamat.2010.06.028	journal	October 2010
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
First-principles investigation of the binary AB2 type Laves phase in Mg–Al–Ca alloy: Electronic structure and elastic properties Yu, Wei-Yang; Wang, Na; Xiao, Xiao-Bing Solid State Sciences, Vol. 11, Issue 8 https://doi.org/10.1016/j.solidstatesciences.2009.04.017	journal	August 2009
Firefly Algorithm for Structural Search Avendaño-Franco, Guillermo; Romero, Aldo H. Journal of Chemical Theory and Computation, Vol. 12, Issue 7 https://doi.org/10.1021/acs.jctc.5b01157	journal	June 2016
The inorganic crystal structure data base Bergerhoff, G.; Hundt, R.; Sievers, R. Journal of Chemical Information and Modeling, Vol. 23, Issue 2 https://doi.org/10.1021/ci00038a003	journal	May 1983
Laves-Phase Structural Changes in the System CaAl ₂ _- _x Mg _x Amerioun, Shahrad; Simak, Sergei I.; Häussermann, Ulrich Inorganic Chemistry, Vol. 42, Issue 5 https://doi.org/10.1021/ic020596m	journal	March 2003
High-pressure synthesis of rare earth dimanganese compounds with the MgZn2 (Laves) structure Eatough, Norman L.; Hall, H. Tracy. Inorganic Chemistry, Vol. 11, Issue 11 https://doi.org/10.1021/ic50117a009	journal	November 1972
Electronic Packing Frustration in Complex Intermetallic Structures: The Role of Chemical Pressure in Ca ₂ Ag ₇ Fredrickson, Daniel C. Journal of the American Chemical Society, Vol. 133, Issue 26 https://doi.org/10.1021/ja203944a	journal	July 2011
Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach Stratford, Joshua M.; Mayo, Martin; Allan, Phoebe K. Journal of the American Chemical Society, Vol. 139, Issue 21 https://doi.org/10.1021/jacs.7b01398	journal	May 2017
Ab initio engineering of materials with stacked hexagonal tin frameworks Shao, Junping; Beaufils, Clément; Kolmogorov, Aleksey N. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep28369	journal	July 2016
Variable-composition structural optimization and experimental verification of MnB 3 and MnB 4 Niu, Haiyang; Chen, Xing-Qiu; Ren, Weijun Phys. Chem. Chem. Phys., Vol. 16, Issue 30 https://doi.org/10.1039/C4CP01339E	journal	January 2014
Investigation of novel crystal structures of Bi–Sb binaries predicted using the minima hopping method Singh, Sobhit; Ibarra-Hernández, Wilfredo; Valencia-Jaime, Irais Physical Chemistry Chemical Physics, Vol. 18, Issue 43 https://doi.org/10.1039/C6CP05401C	journal	January 2016
Material discovery by combining stochastic surface walking global optimization with a neural network Huang, Si-Da; Shang, Cheng; Zhang, Xiao-Jie Chemical Science, Vol. 8, Issue 9 https://doi.org/10.1039/C7SC01459G	journal	January 2017
First-principles database driven computational neural network approach to the discovery of active ternary nanocatalysts for oxygen reduction reaction Kang, Joonhee; Noh, Seung Hyo; Hwang, Jeemin Physical Chemistry Chemical Physics, Vol. 20, Issue 38 https://doi.org/10.1039/C8CP03801E	journal	January 2018
Elastic Constants of Single‐Crystal CaMg ₂ Sumer, Ali; Smith, J. F. Journal of Applied Physics, Vol. 33, Issue 7 https://doi.org/10.1063/1.1728945	journal	July 1962
Crystal structure prediction using the minima hopping method Amsler, Maximilian; Goedecker, Stefan The Journal of Chemical Physics, Vol. 133, Issue 22 https://doi.org/10.1063/1.3512900	journal	December 2010
Possible routes for synthesis of new boron-rich Fe–B and Fe1−xCrxB4 compounds Bialon, A. F.; Hammerschmidt, T.; Drautz, R. Applied Physics Letters, Vol. 98, Issue 8 https://doi.org/10.1063/1.3556564	journal	February 2011
Neural network models of potential energy surfaces Blank, Thomas B.; Brown, Steven D.; Calhoun, August W. The Journal of Chemical Physics, Vol. 103, Issue 10 https://doi.org/10.1063/1.469597	journal	September 1995
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
Exotic behavior and crystal structures of calcium under pressure Oganov, Artem R.; Ma, Yanming; Xu, Ying Proceedings of the National Academy of Sciences, Vol. 107, Issue 17 https://doi.org/10.1073/pnas.0910335107	journal	April 2010
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Theory of the formation of metallic glasses Hafner, J. Physical Review B, Vol. 21, Issue 2 https://doi.org/10.1103/PhysRevB.21.406	journal	January 1980
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Prediction of different crystal structure phases in metal borides: A lithium monoboride analog to Mg B 2 Kolmogorov, Aleksey N.; Curtarolo, Stefano Physical Review B, Vol. 73, Issue 18 https://doi.org/10.1103/PhysRevB.73.180501	journal	May 2006
Thermodynamic properties of binary hcp solution phases from special quasirandom structures Shin, Dongwon; Arróyave, Raymundo; Liu, Zi-Kui Physical Review B, Vol. 74, Issue 2 https://doi.org/10.1103/PhysRevB.74.024204	journal	July 2006
Theoretical study of metal borides stability Kolmogorov, Aleksey N.; Curtarolo, Stefano Physical Review B, Vol. 74, Issue 22 https://doi.org/10.1103/PhysRevB.74.224507	journal	December 2006
Guiding the experimental discovery of magnesium alloys Taylor, Richard H.; Curtarolo, Stefano; Hart, Gus L. W. Physical Review B, Vol. 84, Issue 8 https://doi.org/10.1103/PhysRevB.84.084101	journal	August 2011
Structure, bonding, and possible superhardness of CrB 4 Niu, Haiyang; Wang, Jiaqi; Chen, Xing-Qiu Physical Review B, Vol. 85, Issue 14 https://doi.org/10.1103/PhysRevB.85.144116	journal	April 2012
On representing chemical environments Bartók, Albert P.; Kondor, Risi; Csányi, Gábor Physical Review B, Vol. 87, Issue 18 https://doi.org/10.1103/PhysRevB.87.184115	journal	May 2013
Equation of state and high-pressure/high-temperature phase diagram of magnesium Stinton, G. W.; MacLeod, S. G.; Cynn, H. Physical Review B, Vol. 90, Issue 13 https://doi.org/10.1103/PhysRevB.90.134105	journal	October 2014
Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network Ghasemi, S. Alireza; Hofstetter, Albert; Saha, Santanu Physical Review B, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevB.92.045131	journal	July 2015
Synthesis of a predicted layered LiB via cold compression Kolmogorov, A. N.; Hajinazar, S.; Angyal, C. Physical Review B, Vol. 92, Issue 14 https://doi.org/10.1103/PhysRevB.92.144110	journal	October 2015
Stability of two-dimensional BN-Si structures Sandoval, Ernesto D.; Hajinazar, Samad; Kolmogorov, Aleksey N. Physical Review B, Vol. 94, Issue 9 https://doi.org/10.1103/PhysRevB.94.094105	journal	September 2016
Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb Singh, Sobhit; Garcia-Castro, A. C.; Valencia-Jaime, Irais Physical Review B, Vol. 94, Issue 16 https://doi.org/10.1103/PhysRevB.94.161116	journal	October 2016
Stratified construction of neural network based interatomic models for multicomponent materials Hajinazar, Samad; Shao, Junping; Kolmogorov, Aleksey N. Physical Review B, Vol. 95, Issue 1 https://doi.org/10.1103/PhysRevB.95.014114	journal	January 2017
Efficient and accurate machine-learning interpolation of atomic energies in compositions with many species Artrith, Nongnuch; Urban, Alexander; Ceder, Gerbrand Physical Review B, Vol. 96, Issue 1 https://doi.org/10.1103/PhysRevB.96.014112	journal	July 2017
New Superconducting and Semiconducting Fe-B Compounds Predicted with an Ab Initio Evolutionary Search Kolmogorov, A. N.; Shah, S.; Margine, E. R. Physical Review Letters, Vol. 105, Issue 21 https://doi.org/10.1103/PhysRevLett.105.217003	journal	November 2010
Pressure-Driven Evolution of the Covalent Network in CaB 6 Kolmogorov, A. N.; Shah, S.; Margine, E. R. Physical Review Letters, Vol. 109, Issue 7 https://doi.org/10.1103/PhysRevLett.109.075501	journal	August 2012
Discovery of a Superhard Iron Tetraboride Superconductor Gou, Huiyang; Dubrovinskaia, Natalia; Bykova, Elena Physical Review Letters, Vol. 111, Issue 15 https://doi.org/10.1103/PhysRevLett.111.157002	journal	October 2013
Data-Driven Learning of Total and Local Energies in Elemental Boron Deringer, Volker L.; Pickard, Chris J.; Csányi, Gábor Physical Review Letters, Vol. 120, Issue 15 https://doi.org/10.1103/PhysRevLett.120.156001	journal	April 2018
Phase Stability in Transition-Metal Laves Phases Johannes, R. L.; Haydock, R.; Heine, Volker Physical Review Letters, Vol. 36, Issue 7 https://doi.org/10.1103/PhysRevLett.36.372	journal	February 1976
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Behler, Jörg; Parrinello, Michele Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/PhysRevLett.98.146401	journal	April 2007
Neural network potential for Al-Mg-Si alloys Kobayashi, Ryo; Giofré, Daniele; Junge, Till Physical Review Materials, Vol. 1, Issue 5 https://doi.org/10.1103/PhysRevMaterials.1.053604	journal	October 2017
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design Belsky, Alec; Hellenbrandt, Mariette; Karen, Vicky Lynn Acta Crystallographica Section B Structural Science, Vol. 58, Issue 3 https://doi.org/10.1107/S0108768102006948	journal	May 2002
The structure of thorium–magnesium intermetallic compounds Peterson, D. T.; Diljak, P. F.; Vold, C. L. Acta Crystallographica, Vol. 9, Issue 12 https://doi.org/10.1107/S0365110X56003004	journal	December 1956
Deformation Mechanisms in a Laves Phase Liu, Yaping; Allen, Samuel M.; Livingston, James D. MRS Proceedings, Vol. 288 https://doi.org/10.1557/PROC-288-203	journal	January 1992

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