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Title: Exploring the High-Pressure Materials Genome

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1481453
Alternate Identifier(s):
OSTI ID: 1544167
Grant/Contract Number:  
SC0015106; AC02-05CH11231
Resource Type:
Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Name: Physical Review. X Journal Volume: 8 Journal Issue: 4; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Amsler, Maximilian, Hegde, Vinay I., Jacobsen, Steven D., and Wolverton, Chris. Exploring the High-Pressure Materials Genome. United States: N. p., 2018. Web. doi:10.1103/PhysRevX.8.041021.
Amsler, Maximilian, Hegde, Vinay I., Jacobsen, Steven D., & Wolverton, Chris. Exploring the High-Pressure Materials Genome. United States. doi:10.1103/PhysRevX.8.041021.
Amsler, Maximilian, Hegde, Vinay I., Jacobsen, Steven D., and Wolverton, Chris. Fri . "Exploring the High-Pressure Materials Genome". United States. doi:10.1103/PhysRevX.8.041021.
@article{osti_1481453,
title = {Exploring the High-Pressure Materials Genome},
author = {Amsler, Maximilian and Hegde, Vinay I. and Jacobsen, Steven D. and Wolverton, Chris},
abstractNote = {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.},
doi = {10.1103/PhysRevX.8.041021},
journal = {Physical Review. X},
number = 4,
volume = 8,
place = {United States},
year = {2018},
month = {11}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevX.8.041021

Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

Figures / Tables:

FIG. 1 FIG. 1: (a) A schematic energy-volume ($E–V$) diagram with three phases [the ground state (GS), and two metastable phases A and B] and their EOS, each represented by a parabola. The negative slope of the common tangent to two adjacent EOS (dashed grey lines) represents the pressure at which themore » two phases are in equilibrium. The LAE approximates the common tangent with a line connecting the ambient-condition equilibrium volumes and energies of two adjacent phases (solid black line connecting filled circles). (b) A schematic $N–V–E$ convex hull for a model binary system. Individual phases are represented by spheres, and convex hull boundaries are indicated with solid red and dotted black lines. On the left is the conventional zero-pressure $N–E$ hull, a projection of the extended $N–V–E$ convex hull on the right. Phases that are thermodynamically stable at zero pressure lie on the $N–E$ convex hull (blue spheres). Metastable phases that are stable at some nonambient pressure lie above the $N–E$ hull but on the $N–V–E$ convex hull (teal spheres). A phase that is truly unstable at any pressure lies above the $N–V–E$ hull (orange sphere).« less

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994


Efficient moves for global geometry optimization methods and their application to binary systems
journal, January 2011

  • Sicher, Michael; Mohr, Stephan; Goedecker, Stefan
  • The Journal of Chemical Physics, Vol. 134, Issue 4
  • DOI: 10.1063/1.3530590

New high-pressure phase of Si
journal, April 1993


Structural phase transitions in Si and Ge under pressures up to 50 GPa
journal, June 1984


Cubine, a Quasi Two-Dimensional Copper–Bismuth Nanosheet
journal, November 2017


Ab initio random structure searching
journal, January 2011


The metallization and superconductivity of dense hydrogen sulfide
journal, May 2014

  • Li, Yinwei; Hao, Jian; Liu, Hanyu
  • The Journal of Chemical Physics, Vol. 140, Issue 17
  • DOI: 10.1063/1.4874158

Surface reconstruction of fluorites in vacuum and aqueous environment
journal, August 2017


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Structural evolution of rutile-type and CaCl 2 -type germanium dioxide at high pressure
journal, September 2000

  • Haines, J.; L�ger, J. M.; Chateau, C.
  • Physics and Chemistry of Minerals, Vol. 27, Issue 8
  • DOI: 10.1007/s002690000092

Single-Crystal Structural Characterization of the Metallic Phase of Oxygen
journal, June 2009


Antiferromagnetic and Crystal Structures of Alpha‐Oxygen
journal, July 1967

  • Barrett, C. S.; Meyer, L.; Wasserman, J.
  • The Journal of Chemical Physics, Vol. 47, Issue 2
  • DOI: 10.1063/1.1711936

Refinement of the crystal structure of Bi-II, at 2.54 GPa
journal, January 2003

  • Akselrud, L. G.; Hanflandm, M.; Schwarz, U.
  • Zeitschrift für Kristallographie - New Crystal Structures, Vol. 218, Issue JG
  • DOI: 10.1524/ncrs.2003.218.jg.447

A genetic algorithm for predicting the structures of interfaces in multicomponent systems
journal, February 2010

  • Chua, Alvin L. -S.; Benedek, Nicole A.; Chen, Lin
  • Nature Materials, Vol. 9, Issue 5
  • DOI: 10.1038/nmat2712

Phase-Transition Studies of Germanium to 1.25 Mbar
journal, May 1986


Turning Down the Heat: Design and Mechanism in Solid-State Synthesis
journal, March 1993


On the equilibrium of heterogeneous substances
journal, December 1878


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Incommensurate Structure of Phosphorus Phase IV
journal, April 2007


Interface Structure Prediction from First-Principles
journal, April 2014

  • Zhao, Xin; Shu, Qiang; Nguyen, Manh Cuong
  • The Journal of Physical Chemistry C, Vol. 118, Issue 18
  • DOI: 10.1021/jp5010852

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen
journal, May 2017

  • Bi, Tiange; Miller, Daniel P.; Shamp, Andrew
  • Angewandte Chemie, Vol. 129, Issue 34
  • DOI: 10.1002/ange.201701660

Crystal Structure and Superconductivity of PH 3 at High Pressures
journal, February 2016

  • Liu, Hanyu; Li, Yinwei; Gao, Guoying
  • The Journal of Physical Chemistry C, Vol. 120, Issue 6
  • DOI: 10.1021/acs.jpcc.5b12009

Omega phase in materials
journal, January 1982


High temperature superconductivity in sulfur and selenium hydrides at high pressure
journal, March 2016

  • Flores-Livas, José A.; Sanna, Antonio; Gross, E. K. U.
  • The European Physical Journal B, Vol. 89, Issue 3
  • DOI: 10.1140/epjb/e2016-70020-0

Polymorphism, what it is and how to identify it: a systematic review
journal, January 2013

  • Brog, Jean-Pierre; Chanez, Claire-Lise; Crochet, Aurelien
  • RSC Advances, Vol. 3, Issue 38
  • DOI: 10.1039/c3ra41559g

Energy landscape of ZnO clusters and low-density polymorphs
journal, August 2017


Structural Study of the High-Pressure-High-Temperature Phase of Bismuth Using high Energy Synchrotron Radiation
journal, February 1997


Chimie Douce Approaches to the Synthesis of Metastable Oxide Materials
journal, July 1995


Unexpected Stable Stoichiometries of Sodium Chlorides
journal, December 2013


Novel Structural Motifs in Low Energy Phases of LiAlH 4
journal, May 2012


The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
journal, December 2015


High pressure studies of Ge using synchrotron radiation
journal, June 1983

  • Qadri, S. B.; Skelton, E. F.; Webb, A. W.
  • Journal of Applied Physics, Vol. 54, Issue 6
  • DOI: 10.1063/1.332434

A Neutron Diffraction Study of the Thermal Stability of the α-Quartz-Type Structure in Germanium Dioxide
journal, July 2002

  • Haines, J.; Cambon, O.; Philippot, E.
  • Journal of Solid State Chemistry, Vol. 166, Issue 2
  • DOI: 10.1006/jssc.2002.9625

hcp to fcc transition in silicon at 78 GPa and studies to 100 GPa
journal, February 1987


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


Dense superconducting phases of copper-bismuth at high pressure
journal, August 2017


High-pressure studies with x-rays using diamond anvil cells
journal, November 2016


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures
journal, July 2013


Comparative Study of the High-Pressure Behavior of As, Sb, and Bi
journal, December 2002

  • Häussermann, Ulrich; Söderberg, Karin; Norrestam, Rolf
  • Journal of the American Chemical Society, Vol. 124, Issue 51
  • DOI: 10.1021/ja020832s

Low-energy structures of zinc borohydride Zn(BH 4 ) 2
journal, December 2012


Crystal Structure of the High-Pressure Phase Silicon VI
journal, February 1999


Structural refinements of high-pressure phases in germanium dioxide
journal, November 2003

  • Shiraki, Koichi; Tsuchiya, Taku; Ono, Shigeaki
  • Acta Crystallographica Section B Structural Science, Vol. 59, Issue 6
  • DOI: 10.1107/S0108768103021761

Discovery of FeBi 2
journal, October 2016


Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
journal, June 2004

  • Goedecker, Stefan
  • The Journal of Chemical Physics, Vol. 120, Issue 21
  • DOI: 10.1063/1.1724816

Low-density silicon allotropes for photovoltaic applications
journal, July 2015


Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
journal, January 2016


Materials discovery at high pressures
journal, February 2017


High-pressure optical spectra of condensed oxygen
journal, August 1983


High-pressure phases of germanium
journal, December 2000


Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study
journal, May 2017


High-Throughput Computational Screening of New Li-Ion Battery Anode Materials
journal, September 2012

  • Kirklin, Scott; Meredig, Bryce; Wolverton, Chris
  • Advanced Energy Materials, Vol. 3, Issue 2
  • DOI: 10.1002/aenm.201200593

O 8 Cluster Structure of the Epsilon Phase of Solid Oxygen
journal, August 2006


First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System
journal, September 2007

  • R. Akbarzadeh, A.; Ozoliņš, V.; Wolverton, C.
  • Advanced Materials, Vol. 19, Issue 20
  • DOI: 10.1002/adma.200700843

High-pressure discovery of β-NiBi
journal, January 2017

  • Powderly, K. M.; Clarke, S. M.; Amsler, M.
  • Chem. Commun., Vol. 53, Issue 81
  • DOI: 10.1039/C7CC06471C

The crystal structure of bismuth-II at 26 kbar
journal, June 1967


The high-throughput highway to computational materials design
journal, February 2013

  • Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno
  • Nature Materials, Vol. 12, Issue 3
  • DOI: 10.1038/nmat3568

Crystal Structure of Cold Compressed Graphite
journal, February 2012


Röntgenanalyse des Systems Nickel-Wismut
journal, January 1929

  • Hägg, Gunnar; Funke, Gösta
  • Zeitschrift für Physikalische Chemie, Vol. 6B, Issue 1
  • DOI: 10.1515/zpch-1929-0130

Computational investigation of half-Heusler compounds for spintronics applications
journal, January 2017


Prediction of superconducting iron–bismuth intermetallic compounds at high pressure
journal, January 2017

  • Amsler, Maximilian; Naghavi, S. Shahab; Wolverton, Chris
  • Chemical Science, Vol. 8, Issue 3
  • DOI: 10.1039/C6SC04683E

Prediction of a Ca(BH 4 )(NH 2 ) quaternary hydrogen storage compound from first-principles calculations
journal, October 2011


Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
journal, May 2008


Crystal Structures at High Pressures of Metallic Modifications of Silicon and Germanium
journal, February 1963


Phases of silicon at high pressure
journal, August 1984


High-Pressure Structures of Disilane and Their Superconducting Properties
journal, March 2012


Structure of the metallic ζ -phase of oxygen and isosymmetric nature of the ε ζ phase transition: Ab initio simulations
journal, August 2007


Ba-IV-Type Incommensurate Crystal Structure in Group-V Metals
journal, December 2000


New high-pressure phase transition in zirconium metal
journal, January 1990


High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications
journal, July 2016


An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm
journal, December 2012

  • Wang, Yanchao; Miao, Maosheng; Lv, Jian
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4769731

Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions
journal, February 2014


Self-assembled ultrathin nanotubes on diamond (100) surface
journal, April 2014

  • Lu, Shaohua; Wang, Yanchao; Liu, Hanyu
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4666

High-pressure Cmca and hcp phases of germanium
journal, October 2000


Stability of the bcc Structure of Bismuth at High Pressure
journal, December 1982

  • Aoki, Katsutoshi; Fujiwara, Shuzo; Kusakabe, Masao
  • Journal of the Physical Society of Japan, Vol. 51, Issue 12
  • DOI: 10.1143/JPSJ.51.3826

Observation of an O8 molecular lattice in the ɛ phase of solid oxygen
journal, September 2006

  • Lundegaard, Lars F.; Weck, Gunnar; McMahon, Malcolm I.
  • Nature, Vol. 443, Issue 7108
  • DOI: 10.1038/nature05174

The quickhull algorithm for convex hulls
journal, December 1996

  • Barber, C. Bradford; Dobkin, David P.; Huhdanpaa, Hannu
  • ACM Transactions on Mathematical Software, Vol. 22, Issue 4
  • DOI: 10.1145/235815.235821

Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis
journal, September 2016

  • Clarke, Samantha M.; Walsh, James P. S.; Amsler, Maximilian
  • Angewandte Chemie International Edition, Vol. 55, Issue 43
  • DOI: 10.1002/anie.201605902

High-throughput computational search for strengthening precipitates in alloys
journal, January 2016


High-density ZrO 2 and HfO 2 : Crystalline structures and equations of state
journal, April 1999


Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
journal, July 2013

  • Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy
  • APL Materials, Vol. 1, Issue 1
  • DOI: 10.1063/1.4812323

Phase stabilities at a glance: Stability diagrams of nickel dipnictides
journal, December 2013

  • Bachhuber, F.; Rothballer, J.; Söhnel, T.
  • The Journal of Chemical Physics, Vol. 139, Issue 21
  • DOI: 10.1063/1.4832698

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)
journal, September 2013


The Structure of the Metallic Quaternary Phase ZrTaNO.
journal, January 1954


Lattice constants and thermal expansion of silicon up to 900 °C by X-ray method
journal, January 1962


AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations
journal, June 2012


Crystal structure prediction using the minima hopping method
journal, December 2010

  • Amsler, Maximilian; Goedecker, Stefan
  • The Journal of Chemical Physics, Vol. 133, Issue 22
  • DOI: 10.1063/1.3512900

Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?
journal, February 2016

  • Shamp, Andrew; Terpstra, Tyson; Bi, Tiange
  • Journal of the American Chemical Society, Vol. 138, Issue 6
  • DOI: 10.1021/jacs.5b10180

Predicting interface structures: From SrTiO 3 to graphene
journal, July 2014


The thermodynamic scale of inorganic crystalline metastability
journal, November 2016

  • Sun, Wenhao; Dacek, Stephen T.; Ong, Shyue Ping
  • Science Advances, Vol. 2, Issue 11
  • DOI: 10.1126/sciadv.1600225

Two-Dimensional Hexagonal Sheet of TiO 2
journal, August 2017

  • Eivari, Hossein Asnaashari; Ghasemi, S. Alireza; Tahmasbi, Hossein
  • Chemistry of Materials, Vol. 29, Issue 20
  • DOI: 10.1021/acs.chemmater.7b02031

First-Principles Study of Novel Conversion Reactions for High-Capacity Li-Ion Battery Anodes in the Li–Mg–B–N–H System
journal, August 2011

  • Mason, Tim H.; Liu, Xiangfeng; Hong, J.
  • The Journal of Physical Chemistry C, Vol. 115, Issue 33
  • DOI: 10.1021/jp203056n

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