Exploring the High-Pressure Materials Genome

Amsler, Maximilian; Hegde, Vinay I.; Jacobsen, Steven D.; Wolverton, Chris

doi:10.1103/PhysRevX.8.041021

Title: Exploring the High-Pressure Materials Genome

Journal Article · Fri Nov 09 00:00:00 EST 2018 · Physical Review. X

DOI:https://doi.org/10.1103/PhysRevX.8.041021· OSTI ID:1481453

Amsler, Maximilian; Hegde, Vinay I.; Jacobsen, Steven D.; Wolverton, Chris

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by predicting the composition, structure, and properties of high-pressure compounds. However, such techniques are usually computationally expensive and not suitable for large-scale combinatorial exploration. On the other hand, data-driven computational approaches using large materials databases are useful for the analysis of energetics and stability of hundreds of thousands of compounds, but their utility for materials discovery is largely limited to idealized conditions of zero temperature and pressure. Here, we present a novel framework combining the two computational approaches, using a simple linear approximation to the enthalpy of a compound in conjunction with ambient-conditions data currently available in high-throughput databases of calculated materials properties. We demonstrate its utility by explaining the occurrence of phases in nature that are not ground states at ambient conditions and by estimating the pressures at which such ambient-metastable phases become thermodynamically accessible, as well as guiding the exploration of ambient-immiscible binary systems via sophisticated structural search methods to discover new high-pressure phases.

View Journal Article

Cite

Export

Save

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

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

Grant/Contract Number:: SC0015106; AC02-05CH11231

OSTI ID:: 1481453

Alternate ID(s):: OSTI ID: 1544167

Journal Information:: Physical Review. X, Journal Name: Physical Review. X Vol. 8 Journal Issue: 4; ISSN 2160-3308

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 26 works

Citation information provided by
Web of Science

References (101)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
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 moves for global geometry optimization methods and their application to binary systems Sicher, Michael; Mohr, Stephan; Goedecker, Stefan The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3530590	journal	January 2011
New high-pressure phase of Si McMahon, M. I.; Nelmes, R. J. Physical Review B, Vol. 47, Issue 13 https://doi.org/10.1103/PhysRevB.47.8337	journal	April 1993
Structural phase transitions in Si and Ge under pressures up to 50 GPa Olijnyk, H.; Sikka, S. K.; Holzapfel, W. B. Physics Letters A, Vol. 103, Issue 3 https://doi.org/10.1016/0375-9601(84)90219-6	journal	June 1984
Cubine, a Quasi Two-Dimensional Copper–Bismuth Nanosheet Amsler, Maximilian; Yao, Zhenpeng; Wolverton, Chris Chemistry of Materials, Vol. 29, Issue 22 https://doi.org/10.1021/acs.chemmater.7b03997	journal	November 2017
Ab initio random structure searching Pickard, Chris J.; Needs, R. J. Journal of Physics: Condensed Matter, Vol. 23, Issue 5 https://doi.org/10.1088/0953-8984/23/5/053201	journal	January 2011
The metallization and superconductivity of dense hydrogen sulfide Li, Yinwei; Hao, Jian; Liu, Hanyu The Journal of Chemical Physics, Vol. 140, Issue 17 https://doi.org/10.1063/1.4874158	journal	May 2014
Surface reconstruction of fluorites in vacuum and aqueous environment Fisicaro, Giuseppe; Sicher, Michael; Amsler, Maximilian Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevMaterials.1.033609	journal	August 2017
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
Structural evolution of rutile-type and CaCl 2 -type germanium dioxide at high pressure Haines, J.; L�ger, J. M.; Chateau, C. Physics and Chemistry of Minerals, Vol. 27, Issue 8 https://doi.org/10.1007/s002690000092	journal	September 2000
Single-Crystal Structural Characterization of the Metallic Phase of Oxygen Weck, G.; Desgreniers, S.; Loubeyre, P. Physical Review Letters, Vol. 102, Issue 25 https://doi.org/10.1103/PhysRevLett.102.255503	journal	June 2009
Antiferromagnetic and Crystal Structures of Alpha‐Oxygen Barrett, C. S.; Meyer, L.; Wasserman, J. The Journal of Chemical Physics, Vol. 47, Issue 2 https://doi.org/10.1063/1.1711936	journal	July 1967
Refinement of the crystal structure of Bi-II, at 2.54 GPa Akselrud, L. G.; Hanflandm, M.; Schwarz, U. Zeitschrift für Kristallographie - New Crystal Structures, Vol. 218, Issue JG https://doi.org/10.1524/ncrs.2003.218.jg.447	journal	January 2003
A genetic algorithm for predicting the structures of interfaces in multicomponent systems Chua, Alvin L. -S.; Benedek, Nicole A.; Chen, Lin Nature Materials, Vol. 9, Issue 5 https://doi.org/10.1038/nmat2712	journal	February 2010
Phase-Transition Studies of Germanium to 1.25 Mbar Vohra, Yogesh K.; Brister, Keith E.; Desgreniers, Serge Physical Review Letters, Vol. 56, Issue 18 https://doi.org/10.1103/PhysRevLett.56.1944	journal	May 1986
Turning Down the Heat: Design and Mechanism in Solid-State Synthesis Stein, A.; Keller, S. W.; Mallouk, T. E. Science, Vol. 259, Issue 5101 https://doi.org/10.1126/science.259.5101.1558	journal	March 1993
On the equilibrium of heterogeneous substances Gibbs, J. W. American Journal of Science, Vol. s3-16, Issue 96 https://doi.org/10.2475/ajs.s3-16.96.441	journal	December 1878
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
Incommensurate Structure of Phosphorus Phase IV Fujihisa, Hiroshi; Akahama, Yuichi; Kawamura, Haruki Physical Review Letters, Vol. 98, Issue 17 https://doi.org/10.1103/PhysRevLett.98.175501	journal	April 2007
Interface Structure Prediction from First-Principles Zhao, Xin; Shu, Qiang; Nguyen, Manh Cuong The Journal of Physical Chemistry C, Vol. 118, Issue 18 https://doi.org/10.1021/jp5010852	journal	April 2014
First principles prediction of a new high-pressure phase of dense hydrous magnesium silicates in the lower mantle: PREDICTION OF A HIGH PRESSURE DHMS PHASE Tsuchiya, Jun Geophysical Research Letters, Vol. 40, Issue 17 https://doi.org/10.1002/grl.50875	journal	September 2013
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen Bi, Tiange; Miller, Daniel P.; Shamp, Andrew Angewandte Chemie, Vol. 129, Issue 34 https://doi.org/10.1002/ange.201701660	journal	May 2017
Phase transformation in Si from semiconducting diamond to metallic $β -Sn$ phase in QMC and DFT under hydrostatic and anisotropic stress Hennig, R. G.; Wadehra, A.; Driver, K. P. Physical Review B, Vol. 82, Issue 1 https://doi.org/10.1103/PhysRevB.82.014101	journal	July 2010
Crystal Structure and Superconductivity of PH ₃ at High Pressures Liu, Hanyu; Li, Yinwei; Gao, Guoying The Journal of Physical Chemistry C, Vol. 120, Issue 6 https://doi.org/10.1021/acs.jpcc.5b12009	journal	February 2016
Omega phase in materials Sikka, S. K.; Vohra, Y. K.; Chidambaram, R. Progress in Materials Science, Vol. 27, Issue 3-4 https://doi.org/10.1016/0079-6425(82)90002-0	journal	January 1982
High temperature superconductivity in sulfur and selenium hydrides at high pressure Flores-Livas, José A.; Sanna, Antonio; Gross, E. K. U. The European Physical Journal B, Vol. 89, Issue 3 https://doi.org/10.1140/epjb/e2016-70020-0	journal	March 2016
Polymorphism, what it is and how to identify it: a systematic review Brog, Jean-Pierre; Chanez, Claire-Lise; Crochet, Aurelien RSC Advances, Vol. 3, Issue 38 https://doi.org/10.1039/c3ra41559g	journal	January 2013
Energy landscape of ZnO clusters and low-density polymorphs Rasoulkhani, Robabe; Tahmasbi, Hossein; Ghasemi, S. Alireza Physical Review B, Vol. 96, Issue 6 https://doi.org/10.1103/PhysRevB.96.064108	journal	August 2017
Structural Study of the High-Pressure-High-Temperature Phase of Bismuth Using high Energy Synchrotron Radiation Chen, J. H.; Iwasaki, H.; Kikegawa, T. Journal of Physics and Chemistry of Solids, Vol. 58, Issue 2 https://doi.org/10.1016/S0022-3697(96)00119-9	journal	February 1997
Chimie Douce Approaches to the Synthesis of Metastable Oxide Materials Gopalakrishnan, J. Chemistry of Materials, Vol. 7, Issue 7 https://doi.org/10.1021/cm00055a001	journal	July 1995
Unexpected Stable Stoichiometries of Sodium Chlorides Zhang, W.; Oganov, A. R.; Goncharov, A. F. Science, Vol. 342, Issue 6165 https://doi.org/10.1126/science.1244989	journal	December 2013
Novel Structural Motifs in Low Energy Phases of ${LiAlH}_{4}$ Amsler, Maximilian; Flores-Livas, José A.; Huan, Tran Doan Physical Review Letters, Vol. 108, Issue 20 https://doi.org/10.1103/PhysRevLett.108.205505	journal	May 2012
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies Kirklin, Scott; Saal, James E.; Meredig, Bryce npj Computational Materials, Vol. 1, Issue 1 https://doi.org/10.1038/npjcompumats.2015.10	journal	December 2015
High pressure studies of Ge using synchrotron radiation Qadri, S. B.; Skelton, E. F.; Webb, A. W. Journal of Applied Physics, Vol. 54, Issue 6 https://doi.org/10.1063/1.332434	journal	June 1983
A Neutron Diffraction Study of the Thermal Stability of the α-Quartz-Type Structure in Germanium Dioxide Haines, J.; Cambon, O.; Philippot, E. Journal of Solid State Chemistry, Vol. 166, Issue 2 https://doi.org/10.1006/jssc.2002.9625	journal	July 2002
hcp to fcc transition in silicon at 78 GPa and studies to 100 GPa Duclos, Steven J.; Vohra, Yogesh K.; Ruoff, Arthur L. Physical Review Letters, Vol. 58, Issue 8 https://doi.org/10.1103/PhysRevLett.58.775	journal	February 1987
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Dense superconducting phases of copper-bismuth at high pressure Amsler, Maximilian; Wolverton, Chris Physical Review Materials, Vol. 1, Issue 3 https://doi.org/10.1103/PhysRevMaterials.1.031801	journal	August 2017
High-pressure studies with x-rays using diamond anvil cells Shen, Guoyin; Mao, Ho Kwang Reports on Progress in Physics, Vol. 80, Issue 1 https://doi.org/10.1088/1361-6633/80/1/016101	journal	November 2016
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
Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures Huan, Tran Doan; Amsler, Maximilian; Sabatini, Riccardo Physical Review B, Vol. 88, Issue 2 https://doi.org/10.1103/PhysRevB.88.024108	journal	July 2013
Comparative Study of the High-Pressure Behavior of As, Sb, and Bi Häussermann, Ulrich; Söderberg, Karin; Norrestam, Rolf Journal of the American Chemical Society, Vol. 124, Issue 51 https://doi.org/10.1021/ja020832s	journal	December 2002
Low-energy structures of zinc borohydride Zn(BH $_{4}$ ) $_{2}$ Huan, Tran Doan; Amsler, Maximilian; Tuoc, Vu Ngoc Physical Review B, Vol. 86, Issue 22 https://doi.org/10.1103/PhysRevB.86.224110	journal	December 2012
Crystal Structure of the High-Pressure Phase Silicon VI Hanfland, M.; Schwarz, U.; Syassen, K. Physical Review Letters, Vol. 82, Issue 6 https://doi.org/10.1103/PhysRevLett.82.1197	journal	February 1999
Structure-induced coexistence of ferromagnetic and superconducting states of single-phase Bi $_{3}$ Ni seen via magnetization and resistance measurements Herrmannsdörfer, T.; Skrotzki, R.; Wosnitza, J. Physical Review B, Vol. 83, Issue 14 https://doi.org/10.1103/PhysRevB.83.140501	journal	April 2011
Structural refinements of high-pressure phases in germanium dioxide Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki Acta Crystallographica Section B Structural Science, Vol. 59, Issue 6 https://doi.org/10.1107/S0108768103021761	journal	November 2003
Discovery of FeBi ₂ Walsh, James P. S.; Clarke, Samantha M.; Meng, Yue ACS Central Science, Vol. 2, Issue 11 https://doi.org/10.1021/acscentsci.6b00287	journal	October 2016
Modern Methods of Crystal Structure Prediction Oganov, Artem R. Wiley‐VCH Verlag GmbH & Co https://doi.org/10.1002/9783527632831	book	November 2010
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems Goedecker, Stefan The Journal of Chemical Physics, Vol. 120, Issue 21 https://doi.org/10.1063/1.1724816	journal	June 2004
Low-density silicon allotropes for photovoltaic applications Amsler, Maximilian; Botti, Silvana; Marques, Miguel A. L. Physical Review B, Vol. 92, Issue 1 https://doi.org/10.1103/PhysRevB.92.014101	journal	July 2015
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure Flores-Livas, José A.; Amsler, Maximilian; Heil, Christoph Physical Review B, Vol. 93, Issue 2 https://doi.org/10.1103/PhysRevB.93.020508	journal	January 2016
Materials discovery at high pressures Zhang, Lijun; Wang, Yanchao; Lv, Jian Nature Reviews Materials, Vol. 2, Issue 4 https://doi.org/10.1038/natrevmats.2017.5	journal	February 2017
First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo Fu, C. -L.; Ho, K. -M. Physical Review B, Vol. 28, Issue 10 https://doi.org/10.1103/PhysRevB.28.5480	journal	November 1983
High-pressure optical spectra of condensed oxygen Nicol, Malcolm; Syassen, Karl Physical Review B, Vol. 28, Issue 3 https://doi.org/10.1103/PhysRevB.28.1201	journal	August 1983
High-pressure phases of germanium Mujica, A.; Radescu, S.; Muñoz, A. Journal of Physics: Condensed Matter, Vol. 13, Issue 1 https://doi.org/10.1088/0953-8984/13/1/304	journal	December 2000
Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study Clarke, Samantha M.; Amsler, Maximilian; Walsh, James P. S. Chemistry of Materials, Vol. 29, Issue 12 https://doi.org/10.1021/acs.chemmater.7b01418	journal	May 2017
High-Throughput Computational Screening of New Li-Ion Battery Anode Materials Kirklin, Scott; Meredig, Bryce; Wolverton, Chris Advanced Energy Materials, Vol. 3, Issue 2 https://doi.org/10.1002/aenm.201200593	journal	September 2012
$O_{8}$ Cluster Structure of the Epsilon Phase of Solid Oxygen Fujihisa, Hiroshi; Akahama, Yuichi; Kawamura, Haruki Physical Review Letters, Vol. 97, Issue 8 https://doi.org/10.1103/PhysRevLett.97.085503	journal	August 2006
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C. Advanced Materials, Vol. 19, Issue 20 https://doi.org/10.1002/adma.200700843	journal	September 2007
Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz and sapphire Cooper, A. S. Acta Crystallographica, Vol. 15, Issue 6 https://doi.org/10.1107/S0365110X62001474	journal	June 1962
High-pressure discovery of β-NiBi Powderly, K. M.; Clarke, S. M.; Amsler, M. Chem. Commun., Vol. 53, Issue 81 https://doi.org/10.1039/C7CC06471C	journal	January 2017
The crystal structure of bismuth-II at 26 kbar Brugger, R. M.; Bennion, R. B.; Worlton, T. G. Physics Letters A, Vol. 24, Issue 13 https://doi.org/10.1016/0375-9601(67)90230-7	journal	June 1967
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
Crystal Structure of Cold Compressed Graphite Amsler, Maximilian; Flores-Livas, José A.; Lehtovaara, Lauri Physical Review Letters, Vol. 108, Issue 6 https://doi.org/10.1103/PhysRevLett.108.065501	journal	February 2012
Röntgenanalyse des Systems Nickel-Wismut Hägg, Gunnar; Funke, Gösta Zeitschrift für Physikalische Chemie, Vol. 6B, Issue 1 https://doi.org/10.1515/zpch-1929-0130	journal	January 1929
Computational investigation of half-Heusler compounds for spintronics applications Ma, Jianhua; Hegde, Vinay I.; Munira, Kamaram Physical Review B, Vol. 95, Issue 2 https://doi.org/10.1103/PhysRevB.95.024411	journal	January 2017
Prediction of superconducting iron–bismuth intermetallic compounds at high pressure Amsler, Maximilian; Naghavi, S. Shahab; Wolverton, Chris Chemical Science, Vol. 8, Issue 3 https://doi.org/10.1039/C6SC04683E	journal	January 2017
Prediction of a Ca(BH $_{4}$ )(NH $_{2}$ ) quaternary hydrogen storage compound from first-principles calculations Aidhy, Dilpuneet S.; Zhang, Yongsheng; Wolverton, C. Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.134103	journal	October 2011
Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization Roy, Shantanu; Goedecker, Stefan; Hellmann, Vladimir Physical Review E, Vol. 77, Issue 5 https://doi.org/10.1103/PhysRevE.77.056707	journal	May 2008
Transmissionsoptimierte Einkristallstrukturbestimmung und elektronische Struktur von Bi3Ni / Transmission-Optimized Single-Crystal Structure Determination and Electronic Structure of Bi3Ni Ruck, Michael; Söhnel, Tilo Zeitschrift für Naturforschung B, Vol. 61, Issue 7 https://doi.org/10.1515/znb-2006-0703	journal	July 2006
Crystal Structures at High Pressures of Metallic Modifications of Silicon and Germanium Jamieson, J. C. Science, Vol. 139, Issue 3556 https://doi.org/10.1126/science.139.3556.762	journal	February 1963
Phases of silicon at high pressure Hu, J. Z.; Spain, I. L. Solid State Communications, Vol. 51, Issue 5 https://doi.org/10.1016/0038-1098(84)90683-5	journal	August 1984
High-Pressure Structures of Disilane and Their Superconducting Properties Flores-Livas, José A.; Amsler, Maximilian; Lenosky, Thomas J. Physical Review Letters, Vol. 108, Issue 11 https://doi.org/10.1103/PhysRevLett.108.117004	journal	March 2012
Structure of the metallic $ζ$ -phase of oxygen and isosymmetric nature of the $ε − ζ$ phase transition: Ab initio simulations Ma, Yanming; Oganov, Artem R.; Glass, Colin W. Physical Review B, Vol. 76, Issue 6 https://doi.org/10.1103/PhysRevB.76.064101	journal	August 2007
Ba-IV-Type Incommensurate Crystal Structure in Group-V Metals McMahon, M. I.; Degtyareva, O.; Nelmes, R. J. Physical Review Letters, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevLett.85.4896	journal	December 2000
New high-pressure phase transition in zirconium metal Xia, Hui; Duclos, Steven J.; Ruoff, Arthur L. Physical Review Letters, Vol. 64, Issue 2 https://doi.org/10.1103/PhysRevLett.64.204	journal	January 1990
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications Emery, Antoine A.; Saal, James E.; Kirklin, Scott Chemistry of Materials, Vol. 28, Issue 16 https://doi.org/10.1021/acs.chemmater.6b01182	journal	July 2016
An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm Wang, Yanchao; Miao, Maosheng; Lv, Jian The Journal of Chemical Physics, Vol. 137, Issue 22 https://doi.org/10.1063/1.4769731	journal	December 2012
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions Zhou, Xiang-Feng; Dong, Xiao; Oganov, Artem R. Physical Review Letters, Vol. 112, Issue 8 https://doi.org/10.1103/PhysRevLett.112.085502	journal	February 2014
Self-assembled ultrathin nanotubes on diamond (100) surface Lu, Shaohua; Wang, Yanchao; Liu, Hanyu Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4666	journal	April 2014
High-pressure $Cmca$ and hcp phases of germanium Takemura, K.; Schwarz, U.; Syassen, K. Physical Review B, Vol. 62, Issue 16 https://doi.org/10.1103/PhysRevB.62.R10603	journal	October 2000
Stability of the bcc Structure of Bismuth at High Pressure Aoki, Katsutoshi; Fujiwara, Shuzo; Kusakabe, Masao Journal of the Physical Society of Japan, Vol. 51, Issue 12 https://doi.org/10.1143/JPSJ.51.3826	journal	December 1982
Observation of an O8 molecular lattice in the ɛ phase of solid oxygen Lundegaard, Lars F.; Weck, Gunnar; McMahon, Malcolm I. Nature, Vol. 443, Issue 7108 https://doi.org/10.1038/nature05174	journal	September 2006
The quickhull algorithm for convex hulls Barber, C. Bradford; Dobkin, David P.; Huhdanpaa, Hannu ACM Transactions on Mathematical Software, Vol. 22, Issue 4 https://doi.org/10.1145/235815.235821	journal	December 1996
Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis Clarke, Samantha M.; Walsh, James P. S.; Amsler, Maximilian Angewandte Chemie International Edition, Vol. 55, Issue 43 https://doi.org/10.1002/anie.201605902	journal	September 2016
High-throughput computational search for strengthening precipitates in alloys Kirklin, S.; Saal, James E.; Hegde, Vinay I. Acta Materialia, Vol. 102 https://doi.org/10.1016/j.actamat.2015.09.016	journal	January 2016
High-density ${ZrO}_{2}$ and ${HfO}_{2} :$ Crystalline structures and equations of state Desgreniers, Serge; Lagarec, Ken Physical Review B, Vol. 59, Issue 13 https://doi.org/10.1103/PhysRevB.59.8467	journal	April 1999
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
Phase stabilities at a glance: Stability diagrams of nickel dipnictides Bachhuber, F.; Rothballer, J.; Söhnel, T. The Journal of Chemical Physics, Vol. 139, Issue 21 https://doi.org/10.1063/1.4832698	journal	December 2013
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
The Structure of the Metallic Quaternary Phase ZrTaNO. Schönberg, Nils; Heimbürger, Gunilla; Matikkala, E. J. Acta Chemica Scandinavica, Vol. 8 https://doi.org/10.3891/acta.chem.scand.08-0627	journal	January 1954
Lattice constants and thermal expansion of silicon up to 900 °C by X-ray method Dutta, B. N. physica status solidi (b), Vol. 2, Issue 8 https://doi.org/10.1002/pssb.19620020803	journal	January 1962
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations Curtarolo, Stefano; Setyawan, Wahyu; Wang, Shidong Computational Materials Science, Vol. 58 https://doi.org/10.1016/j.commatsci.2012.02.002	journal	June 2012
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
Decomposition Products of Phosphine Under Pressure: PH ₂ Stable and Superconducting? Shamp, Andrew; Terpstra, Tyson; Bi, Tiange Journal of the American Chemical Society, Vol. 138, Issue 6 https://doi.org/10.1021/jacs.5b10180	journal	February 2016
Predicting interface structures: From $SrTiO_{3}$ to graphene Schusteritsch, Georg; Pickard, Chris J. Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035424	journal	July 2014
The thermodynamic scale of inorganic crystalline metastability Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping Science Advances, Vol. 2, Issue 11 https://doi.org/10.1126/sciadv.1600225	journal	November 2016
Two-Dimensional Hexagonal Sheet of TiO ₂ Eivari, Hossein Asnaashari; Ghasemi, S. Alireza; Tahmasbi, Hossein Chemistry of Materials, Vol. 29, Issue 20 https://doi.org/10.1021/acs.chemmater.7b02031	journal	August 2017
First-Principles Study of Novel Conversion Reactions for High-Capacity Li-Ion Battery Anodes in the Li–Mg–B–N–H System Mason, Tim H.; Liu, Xiangfeng; Hong, J. The Journal of Physical Chemistry C, Vol. 115, Issue 33 https://doi.org/10.1021/jp203056n	journal	August 2011