Title: Exploring the High-Pressure Materials Genome

Journal Article · · Physical Review. X
; ; ;

Not Available

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) (SC-22)
Grant/Contract Number:
AC02-05CH11231; SC0015106
OSTI ID:
1481453
Journal Information:
Physical Review. X, Journal Name: Physical Review. X Journal Issue: 4 Vol. 8; ISSN PRXHAE; ISSN 2160-3308
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (101)

Modern Methods of Crystal Structure Prediction book November 2010
First-Principles Determination of Multicomponent Hydride Phase Diagrams: Application to the Li-Mg-N-H System journal September 2007
High-Throughput Computational Screening of New Li-Ion Battery Anode Materials journal September 2012
Superconducting Phases of Phosphorus Hydride Under Pressure: Stabilization by Mobile Molecular Hydrogen journal May 2017
Discovery of a Superconducting Cu-Bi Intermetallic Compound by High-Pressure Synthesis journal September 2016
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 journal September 2013
Lattice constants and thermal expansion of silicon up to 900 °C by X-ray method journal January 1962
A Neutron Diffraction Study of the Thermal Stability of the α-Quartz-Type Structure in Germanium Dioxide journal July 2002
Structural evolution of rutile-type and CaCl 2 -type germanium dioxide at high pressure journal September 2000
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal September 2013
Phases of silicon at high pressure journal August 1984
Omega phase in materials journal January 1982
The crystal structure of bismuth-II at 26 kbar journal June 1967
Structural phase transitions in Si and Ge under pressures up to 50 GPa journal June 1984
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Structural Study of the High-Pressure-High-Temperature Phase of Bismuth Using high Energy Synchrotron Radiation journal February 1997
High-throughput computational search for strengthening precipitates in alloys journal January 2016
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal June 2012
High-Throughput Computational Screening of Perovskites for Thermochemical Water Splitting Applications journal July 2016
Creating Binary Cu–Bi Compounds via High-Pressure Synthesis: A Combined Experimental and Theoretical Study journal May 2017
Two-Dimensional Hexagonal Sheet of TiO 2 journal August 2017
Cubine, a Quasi Two-Dimensional Copper–Bismuth Nanosheet journal November 2017
Crystal Structure and Superconductivity of PH 3 at High Pressures journal February 2016
Discovery of FeBi 2 journal October 2016
Chimie Douce Approaches to the Synthesis of Metastable Oxide Materials journal July 1995
Comparative Study of the High-Pressure Behavior of As, Sb, and Bi journal December 2002
Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting? journal February 2016
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
Interface Structure Prediction from First-Principles journal April 2014
Materials discovery at high pressures journal February 2017
Observation of an O8 molecular lattice in the ɛ phase of solid oxygen journal September 2006
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal June 2016
Self-assembled ultrathin nanotubes on diamond (100) surface journal April 2014
A genetic algorithm for predicting the structures of interfaces in multicomponent systems journal February 2010
The high-throughput highway to computational materials design journal February 2013
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal December 2015
Prediction of superconducting iron–bismuth intermetallic compounds at high pressure journal January 2017
High-pressure discovery of β-NiBi journal January 2017
Polymorphism, what it is and how to identify it: a systematic review journal January 2013
Antiferromagnetic and Crystal Structures of Alpha‐Oxygen journal July 1967
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems journal June 2004
High pressure studies of Ge using synchrotron radiation journal June 1983
Crystal structure prediction using the minima hopping method journal December 2010
Efficient moves for global geometry optimization methods and their application to binary systems journal January 2011
An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm journal December 2012
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Phase stabilities at a glance: Stability diagrams of nickel dipnictides journal December 2013
The metallization and superconductivity of dense hydrogen sulfide journal May 2014
High-pressure phases of germanium journal December 2000
Ab initio random structure searching journal January 2011
High-pressure studies with x-rays using diamond anvil cells journal November 2016
High-pressure optical spectra of condensed oxygen journal August 1983
First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo journal November 1983
Ab initiomolecular dynamics for liquid metals journal January 1993
New high-pressure phase of Si journal April 1993
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
High-density ZrO 2 and HfO 2 : Crystalline structures and equations of state journal April 1999
High-pressure Cmca and hcp phases of germanium journal October 2000
Structure of the metallic ζ -phase of oxygen and isosymmetric nature of the ε − ζ phase transition: Ab initio simulations journal August 2007
Phase transformation in Si from semiconducting diamond to metallic β -Sn phase in QMC and DFT under hydrostatic and anisotropic stress journal July 2010
Structure-induced coexistence of ferromagnetic and superconducting states of single-phase Bi 3 Ni seen via magnetization and resistance measurements journal April 2011
Prediction of a Ca(BH 4 )(NH 2 ) quaternary hydrogen storage compound from first-principles calculations journal October 2011
Low-energy structures of zinc borohydride Zn(BH 4 ) 2 journal December 2012
Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures journal July 2013
Predicting interface structures: From SrTiO 3 to graphene journal July 2014
Low-density silicon allotropes for photovoltaic applications journal July 2015
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure journal January 2016
Computational investigation of half-Heusler compounds for spintronics applications journal January 2017
Energy landscape of ZnO clusters and low-density polymorphs journal August 2017
Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization journal May 2008
Single-Crystal Structural Characterization of the Metallic Phase of Oxygen journal June 2009
Crystal Structure of Cold Compressed Graphite journal February 2012
High-Pressure Structures of Disilane and Their Superconducting Properties journal March 2012
Novel Structural Motifs in Low Energy Phases of LiAlH 4 journal May 2012
Semimetallic Two-Dimensional Boron Allotrope with Massless Dirac Fermions journal February 2014
Phase-Transition Studies of Germanium to 1.25 Mbar journal May 1986
hcp to fcc transition in silicon at 78 GPa and studies to 100 GPa journal February 1987
New high-pressure phase transition in zirconium metal journal January 1990
Generalized Gradient Approximation Made Simple journal October 1996
Crystal Structure of the High-Pressure Phase Silicon VI journal February 1999
Ba-IV-Type Incommensurate Crystal Structure in Group-V Metals journal December 2000
O 8 Cluster Structure of the Epsilon Phase of Solid Oxygen journal August 2006
Incommensurate Structure of Phosphorus Phase IV journal April 2007
Dense superconducting phases of copper-bismuth at high pressure journal August 2017
Surface reconstruction of fluorites in vacuum and aqueous environment journal August 2017
Structural refinements of high-pressure phases in germanium dioxide journal November 2003
Precise lattice constants of germanium, aluminum, gallium arsenide, uranium, sulphur, quartz and sapphire journal June 1962
The thermodynamic scale of inorganic crystalline metastability journal November 2016
Unexpected Stable Stoichiometries of Sodium Chlorides journal December 2013
Crystal Structures at High Pressures of Metallic Modifications of Silicon and Germanium journal February 1963
Turning Down the Heat: Design and Mechanism in Solid-State Synthesis journal March 1993
High temperature superconductivity in sulfur and selenium hydrides at high pressure journal March 2016
Stability of the bcc Structure of Bismuth at High Pressure journal December 1982
The quickhull algorithm for convex hulls journal December 1996
Transmissionsoptimierte Einkristallstrukturbestimmung und elektronische Struktur von Bi3Ni / Transmission-Optimized Single-Crystal Structure Determination and Electronic Structure of Bi3Ni journal July 2006
Röntgenanalyse des Systems Nickel-Wismut journal January 1929
Refinement of the crystal structure of Bi-II, at 2.54 GPa journal January 2003
On the equilibrium of heterogeneous substances journal December 1878
The Structure of the Metallic Quaternary Phase ZrTaNO. journal January 1954

Similar Records

Related Subjects

36 MATERIALS SCIENCE