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Title: Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids

Authors:
; ; ; ; ; ; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1364217
Grant/Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 1 Journal Issue: 1; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Toher, Cormac, Oses, Corey, Plata, Jose J., Hicks, David, Rose, Frisco, Levy, Ohad, de Jong, Maarten, Asta, Mark, Fornari, Marco, Buongiorno Nardelli, Marco, and Curtarolo, Stefano. Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids. United States: N. p., 2017. Web. doi:10.1103/PhysRevMaterials.1.015401.
Toher, Cormac, Oses, Corey, Plata, Jose J., Hicks, David, Rose, Frisco, Levy, Ohad, de Jong, Maarten, Asta, Mark, Fornari, Marco, Buongiorno Nardelli, Marco, & Curtarolo, Stefano. Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids. United States. https://doi.org/10.1103/PhysRevMaterials.1.015401
Toher, Cormac, Oses, Corey, Plata, Jose J., Hicks, David, Rose, Frisco, Levy, Ohad, de Jong, Maarten, Asta, Mark, Fornari, Marco, Buongiorno Nardelli, Marco, and Curtarolo, Stefano. Mon . "Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids". United States. https://doi.org/10.1103/PhysRevMaterials.1.015401.
@article{osti_1364217,
title = {Combining the AFLOW GIBBS and elastic libraries to efficiently and robustly screen thermomechanical properties of solids},
author = {Toher, Cormac and Oses, Corey and Plata, Jose J. and Hicks, David and Rose, Frisco and Levy, Ohad and de Jong, Maarten and Asta, Mark and Fornari, Marco and Buongiorno Nardelli, Marco and Curtarolo, Stefano},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.1.015401},
journal = {Physical Review Materials},
number = 1,
volume = 1,
place = {United States},
year = {Mon Jun 19 00:00:00 EDT 2017},
month = {Mon Jun 19 00:00:00 EDT 2017}
}

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Cited by: 46 works
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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

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system
journal, February 2015


Poisson's ratio and modern materials
journal, October 2011

  • Greaves, G. N.; Greer, A. L.; Lakes, R. S.
  • Nature Materials, Vol. 10, Issue 11
  • DOI: 10.1038/nmat3134

Metadata management for distributed first principles calculations in VLab—A collaborative cyberinfrastructure for materials computation
journal, February 2008

  • da Silveira, Pedro R. C.; da Silva, Cesar R. S.; Wentzcovitch, Renata M.
  • Computer Physics Communications, Vol. 178, Issue 3
  • DOI: 10.1016/j.cpc.2007.09.001

Ab initio thermal transport in compound semiconductors
journal, April 2013


Projector augmented-wave method
journal, December 1994


Bulk Modulus-Volume Relationship in Ternary Chalcopyrite Compounds
journal, August 1986


Elastic constants of PbSe
journal, August 1971

  • Lippmann, G.; Kästner, P.; Wanninger, W.
  • Physica Status Solidi (a), Vol. 6, Issue 2
  • DOI: 10.1002/pssa.2210060264

The elastic constants of cassiterite SnO 2 and their pressure and temperature dependence
journal, June 1975


Uncovering Compounds by Synergy of Cluster Expansion and High-Throughput Methods
journal, April 2010

  • Levy, Ohad; Hart, Gus L. W.; Curtarolo, Stefano
  • Journal of the American Chemical Society, Vol. 132, Issue 13
  • DOI: 10.1021/ja9105623

Intrinsic phonon relaxation times from first-principles studies of the thermal conductivities of Si and Ge
journal, February 2010


The AFLOW Library of Crystallographic Prototypes: Part 1
journal, August 2017


High-Temperature Shear Modulus of Si3N4 and SiC
journal, January 1974


The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952


Study of the Thermoelectric Properties of Lead Selenide Doped with Boron, Gallium, Indium, or Thallium
journal, October 2012

  • Zhang, Qian; Cao, Feng; Lukas, Kevin
  • Journal of the American Chemical Society, Vol. 134, Issue 42
  • DOI: 10.1021/ja307910u

Lattice Thermal Conductivity of Mercury Selenide
journal, May 1973

  • Whitsett, Charles R.; Nelson, Donald A.; Broerman, J. G.
  • Physical Review B, Vol. 7, Issue 10
  • DOI: 10.1103/PhysRevB.7.4625

Debye temperatures and cohesive properties
journal, August 1975

  • Abrahams, S. C.; Hsu, F. S. L.
  • The Journal of Chemical Physics, Vol. 63, Issue 3
  • DOI: 10.1063/1.431443

Grüneisen parameters of τ phonons in CdSiP2, CuAlS2 and CuGaS2
journal, January 1975


Thermal conductivity of SnO 2 single crystals
journal, September 1980


Sound Velocities and Elastic Moduli in CuInTe2 and CuInSe2
journal, November 1990


A RESTful API for exchanging materials data in the AFLOWLIB.org consortium
journal, October 2014


Guiding the experimental discovery of magnesium alloys
journal, August 2011


Elastic constants of the layered compounds Gas, GaSe, InSe, and their pressure dependence I. Experimental part
journal, September 1983


Elastic Constants of Mercury Selenide
journal, December 1969

  • Lehoczky, A.; Nelson, Donald A.; Whitsett, Charles R.
  • Physical Review, Vol. 188, Issue 3
  • DOI: 10.1103/PhysRev.188.1069

High-throughput electronic band structure calculations: Challenges and tools
journal, August 2010


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Vibrational Spectroscopy of Aluminum Nitride
journal, May 1993


High-throughput prediction of finite-temperature properties using the quasi-harmonic approximation
journal, December 2016


Phonon engineering through crystal chemistry
journal, January 2011

  • Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey
  • Journal of Materials Chemistry, Vol. 21, Issue 40
  • DOI: 10.1039/c1jm11754h

Necessary and sufficient elastic stability conditions in various crystal systems
journal, December 2014


GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
journal, March 2004


Universal compressibility behavior of dense phases
journal, January 1995

  • Baonza, Valentín García; Cáceres, Mercedes; Núñez, Javier
  • Physical Review B, Vol. 51, Issue 1
  • DOI: 10.1103/PhysRevB.51.28

Hole contribution to the elastic constants of SnTe
journal, October 1976


Evaluation of the tantalum-titanium phase diagram from ab-initio calculations
journal, November 2016


Phase transformation of AlAs to NiAs structure at high pressure
journal, March 1994


Elastic properties of oxides in the NaCl-structure
journal, January 1977


Elastic Moduli and Phonon Properties of Bi 2 Te 3
journal, April 1972


Temperature and pressure dependence of the crystal structure of InTe: A new high pressure phase of InTe
journal, January 1985

  • Chattopadhyay, T.; Santandrea, R. P.; Von Schnering, H. G.
  • Journal of Physics and Chemistry of Solids, Vol. 46, Issue 3
  • DOI: 10.1016/0022-3697(85)90178-7

Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids
journal, March 1954

  • Green, Melville S.
  • The Journal of Chemical Physics, Vol. 22, Issue 3
  • DOI: 10.1063/1.1740082

Thermal conductivity of diamond nanowires from first principles
journal, May 2012


Perspectives on thermoelectrics: from fundamentals to device applications
journal, January 2012

  • Zebarjadi, M.; Esfarjani, K.; Dresselhaus, M. S.
  • Energy Environ. Sci., Vol. 5, Issue 1, p. 5147-5162
  • DOI: 10.1039/C1EE02497C

Ordered phases in ruthenium binary alloys from high-throughput first-principles calculations
journal, December 2011


Pressure dependences of the elastic constants of PbTe, SnTe and Ge 0.08 Sn 0.92 Te
journal, April 1981

  • Miller, A. J.; Saunders, G. A.; Yogurtcu, Y. K.
  • Journal of Physics C: Solid State Physics, Vol. 14, Issue 11
  • DOI: 10.1088/0022-3719/14/11/018

Compression behavior of CdS and BP up to 68 GPa
journal, February 1983

  • Suzuki, Toshihiro; Yagi, Takehiko; Akimoto, Syun‐iti
  • Journal of Applied Physics, Vol. 54, Issue 2
  • DOI: 10.1063/1.332032

Elastic constants of corundum up to 1825 K
journal, January 1989

  • Goto, Takayasu; Anderson, Orson L.; Ohno, Ichiro
  • Journal of Geophysical Research, Vol. 94, Issue B6
  • DOI: 10.1029/JB094iB06p07588

Modeling the thermal conductivities of the zinc antimonides ZnSb and Zn 4 Sb 3
journal, January 2014


Universal features of the equation of state of solids
journal, March 1989


Electronic Effects in the Elastic Constants of n -Type Silicon
journal, September 1967


High throughput combinatorial method for fast and robust prediction of lattice thermal conductivity
journal, March 2017


Thermal conductivities of some novel nonlinear optical materials
journal, January 1994


Dynamics of an Inhomogeneously Coarse Grained Multiscale System
journal, June 2002


Some Elastic Constants of Silicon Carbide
journal, February 1965

  • Arlt, G.; Schodder, G. R.
  • The Journal of the Acoustical Society of America, Vol. 37, Issue 2
  • DOI: 10.1121/1.1909336

Elastic Constants of Indium Antimonide from 4.2°K to 300°K
journal, January 1959


Thermal expansion of some diamondlike crystals
journal, January 1975

  • Slack, Glen A.; Bartram, S. F.
  • Journal of Applied Physics, Vol. 46, Issue 1
  • DOI: 10.1063/1.321373

Thermal conductivity of bulk and nanowire Mg 2 Si x Sn 1 x alloys from first principles
journal, November 2012


Influence of Ball-Milling, Nanostructuring, and Ag Inclusions on Thermoelectric Properties of ZnSb
journal, June 2010

  • Böttger, P. H. Michael; Valset, Kjetil; Deledda, Stefano
  • Journal of Electronic Materials, Vol. 39, Issue 9
  • DOI: 10.1007/s11664-010-1269-2

A high-throughput infrastructure for density functional theory calculations
journal, June 2011


Elastic anharmonicity of InP: Its relationship to the high pressure transition
journal, November 1980


Specific heat, debye temperature, and belated properties of chalcopyrite semiconducting compounds CuGaSe2, CuGaTe2, and CuInTe2
journal, June 1982


ElaStic: A tool for calculating second-order elastic constants from first principles
journal, August 2013

  • Golesorkhtabar, Rostam; Pavone, Pasquale; Spitaler, Jürgen
  • Computer Physics Communications, Vol. 184, Issue 8
  • DOI: 10.1016/j.cpc.2013.03.010

Stability of the wurtzite-type structure under high pressure: GaN and InN
journal, January 1994

  • Ueno, Masaki; Yoshida, Minoru; Onodera, Akifumi
  • Physical Review B, Vol. 49, Issue 1
  • DOI: 10.1103/PhysRevB.49.14

Elastic constants of gallium nitride
journal, March 1996

  • Polian, A.; Grimsditch, M.; Grzegory, I.
  • Journal of Applied Physics, Vol. 79, Issue 6
  • DOI: 10.1063/1.361236

Elastic Constants of Single‐Crystal Aluminum Antimonide
journal, August 1960

  • Bolef, D. I.; Menes, M.
  • Journal of Applied Physics, Vol. 31, Issue 8
  • DOI: 10.1063/1.1735857

Structural phase transitions in InSb to 66 GPa
journal, December 1989

  • Vanderborgh, Craig A.; Vohra, Yogesh K.; Ruoff, Arthur L.
  • Physical Review B, Vol. 40, Issue 18
  • DOI: 10.1103/PhysRevB.40.12450

Elastic Constants of Indium Antimonide
journal, April 1956


Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013


The New Face of Rhodium Alloys: Revealing Ordered Structures from First Principles
journal, January 2010

  • Levy, Ohad; Chepulskii, Roman V.; Hart, Gus L. W.
  • Journal of the American Chemical Society, Vol. 132, Issue 2
  • DOI: 10.1021/ja908879y

High pressure X-ray investigations on 3C-SiC
journal, July 1987


Thermodynamical properties of solids from microscopic theory: applications to MgF2 and Al2O3
journal, September 1996


Specific heat, Debye temperature, and related properties of compound semiconductors AIIBIVC2v
journal, June 1981

  • Bohmhammel, K.; Deus, P.; Schneider, H. A.
  • Physica Status Solidi (a), Vol. 65, Issue 2
  • DOI: 10.1002/pssa.2210650220

Lattice thermal conductivity of semiconductors: A chemical bond approach
journal, January 1970


Modeling Off-Stoichiometry Materials with a High-Throughput Ab-Initio Approach
journal, September 2016


Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations
journal, February 2014


Ordered Structures in Rhenium Binary Alloys from First-Principles Calculations
journal, January 2011

  • Levy, Ohad; Jahnátek, Michal; Chepulskii, Roman V.
  • Journal of the American Chemical Society, Vol. 133, Issue 1
  • DOI: 10.1021/ja1091672

Quasiharmonic Vibrational Properties of TiNiSn from Ab Initio Phonons
journal, December 2011

  • Wee, Daehyun; Kozinsky, Boris; Pavan, Barbara
  • Journal of Electronic Materials, Vol. 41, Issue 6
  • DOI: 10.1007/s11664-011-1833-4

Electronic Effect in the Elastic Constants of Germanium
journal, July 1961


Charting the complete elastic properties of inorganic crystalline compounds
journal, March 2015

  • de Jong, Maarten; Chen, Wei; Angsten, Thomas
  • Scientific Data, Vol. 2, Issue 1
  • DOI: 10.1038/sdata.2015.9

Elastic Constants of Hexagonal BeO, ZnS, and CdSe
journal, March 1967

  • Cline, Carl F.; Dunegan, Harold L.; Henderson, Glenn W.
  • Journal of Applied Physics, Vol. 38, Issue 4
  • DOI: 10.1063/1.1709787

First-principles search for n -type oxide, nitride, and sulfide thermoelectrics
journal, July 2016


Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach
journal, December 2013

  • Hart, Gus L. W.; Curtarolo, Stefano; Massalski, Thaddeus B.
  • Physical Review X, Vol. 3, Issue 4
  • DOI: 10.1103/PhysRevX.3.041035

The preparation and properties of ZnSiAs2, ZnGeP2 and CdGeP2 semiconducting compounds
journal, November 1966


Thermal properties of indium nitride
journal, March 1998


Virtual laboratory for planetary materials: System service architecture overview
journal, August 2007

  • da Silva, Cesar R. S.; da Silveira, Pedro R. C.; Karki, Bijaya
  • Physics of the Earth and Planetary Interiors, Vol. 163, Issue 1-4
  • DOI: 10.1016/j.pepi.2007.04.018

Elastic Constants of Single‐Crystal Indium Arsenide
journal, September 1963


Elastic Constants of ZnTe and ZnSe between 77°–300°K
journal, June 1970


Second-order elastic constants of AgCl from 20 to 430°C
journal, March 1996


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

The elastic behaviour of mercury telluride
journal, March 1975


Correction to the elastic constants of AISb
journal, October 1972


Thermal Conductivity of MgO, Al 2 O 3 , Mg Al 2 O 4 , and Fe 3 O 4 Crystals from 3° to 300°K
journal, April 1962


Specific heat of Cr 2 O 3 near the Néel temperature
journal, May 1977


Brillouin scattering and elastic moduli of silver thiogallate (AgGa S 2 )
journal, November 1975


Analytic relation between bulk moduli and lattice constants
journal, June 1987


Measurement of elastic constants and internal frictions on single-crystal MgO by rectangular parallelepiped resonance.
journal, January 1976

  • Sumino, Yoshio; Ohno, Ichiro; Goto, Takayasu
  • Journal of Physics of the Earth, Vol. 24, Issue 3
  • DOI: 10.4294/jpe1952.24.263

Ab initio theory of the lattice thermal conductivity in diamond
journal, September 2009


Structure maps for hcp metals from first-principles calculations
journal, May 2010


Study of the elastic properties of gallium nitride
journal, August 1978


The AFLOW standard for high-throughput materials science calculations
journal, October 2015


High Thermal Conductivity Materials
journal, June 2001


Elastic behaviour of the chalcopyrite CdGeAs 2
journal, March 1982

  • Hailing, T.; Saunders, G. A.; Lambson, W. A.
  • Journal of Physics C: Solid State Physics, Vol. 15, Issue 7
  • DOI: 10.1088/0022-3719/15/7/010

The elastic constants and distance dependence of the magnetic interactions of Cr2O3
journal, July 1976


Velocity of hypersounds in lithium hydride by spontaneous brillouin scattering
journal, July 1976


Room-Temperature Thermal Conductivity and Grüneisen Parameter of the I–III–VI2 Chalcopyrite Compounds
journal, February 1995

  • Rincón, C.; Valeri-Gil, M. L.; Wasim, S. M.
  • Physica Status Solidi (a), Vol. 147, Issue 2
  • DOI: 10.1002/pssa.2211470212

Pressure dependence of the elastic constants of PbS
journal, June 1976

  • Peresada, G. I.; Ponyatovskii, E. G.; Sokolovskaya, Zh. D.
  • Physica Status Solidi (a), Vol. 35, Issue 2
  • DOI: 10.1002/pssa.2210350267

First-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites A III CNi3 (A III = Al, Ga, In)
journal, December 2015

  • Saadaoui, Fatiha; Driss Khodja, Fatima Zohra; Kadoun, Abd-Ed-Daïm
  • The European Physical Journal B, Vol. 88, Issue 12
  • DOI: 10.1140/epjb/e2015-60065-x

Brillouin scattering in diamond
journal, April 1975


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

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?
journal, July 2013


AFLOW: An automatic framework for high-throughput materials discovery
journal, June 2012


Elastic constants and refractive index of boron phosphide
journal, April 1984


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


Modeling hardness of polycrystalline materials and bulk metallic glasses
journal, September 2011


Thermo-elastische Konstanten der Alkalihalogenide vom NaCl-Typ
journal, April 1960


Elastic Moduli of Single‐Crystal Gallium Arsenide
journal, April 1959

  • Bateman, T. B.; McSkimin, H. J.; Whelan, J. M.
  • Journal of Applied Physics, Vol. 30, Issue 4
  • DOI: 10.1063/1.1702401

Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling
journal, February 2014