skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Physical Review Materials

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1364217
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Vol. 1 Journal Issue: 1; ISSN 2475-9953
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 46 works
Citation information provided by
Web of Science

References (120)

Generalized Gradient Approximation Made Simple journal October 1996
Intrinsic lattice thermal conductivity of semiconductors from first principles journal December 2007
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
Metadata management for distributed first principles calculations in VLab—A collaborative cyberinfrastructure for materials computation journal February 2008
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
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
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
Lattice Thermal Conductivity of Mercury Selenide journal May 1973
Debye temperatures and cohesive properties journal August 1975
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
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
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
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
Elastic constants and lattice anharmonicity of GaSb and GaP from ultrasonic-velocity measurements between 4.2 and 300 K journal April 1975
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
Markoff Random Processes and the Statistical Mechanics of Time‐Dependent Phenomena. II. Irreversible Processes in Fluids journal March 1954
Thermal conductivity of diamond nanowires from first principles journal May 2012
Perspectives on thermoelectrics: from fundamentals to device applications journal January 2012
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
Compression behavior of CdS and BP up to 68 GPa journal February 1983
Elastic constants of corundum up to 1825 K journal January 1989
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
Elastic Constants of Indium Antimonide from 4.2°K to 300°K journal January 1959
Thermal expansion of some diamondlike crystals journal January 1975
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
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
Stability of the wurtzite-type structure under high pressure: GaN and InN journal January 1994
Elastic constants of gallium nitride journal March 1996
Elastic Constants of Single‐Crystal Aluminum Antimonide journal August 1960
Structural phase transitions in InSb to 66 GPa journal December 1989
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
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
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
Quasiharmonic Vibrational Properties of TiNiSn from Ab Initio Phonons journal December 2011
Electronic Effect in the Elastic Constants of Germanium journal July 1961
Charting the complete elastic properties of inorganic crystalline compounds journal March 2015
Elastic Constants of Hexagonal BeO, ZnS, and CdSe journal March 1967
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
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
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
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
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
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
Pressure dependence of the elastic constants of PbS journal June 1976
First-principles calculations of structural, elastic, thermodynamic, and electronic properties of anti-perovskites A III CNi3 (A III = Al, Ga, In) journal December 2015
Brillouin scattering in diamond journal April 1975
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Elastic, piezoelectric and dielectric properties of ZnO and CdS single crystals in a wide range of temperatures journal July 1980
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
The Effect of Pressure Upon the Elastic Parameters of Isotropic Solids, According to Murnaghan's Theory of Finite Strain journal April 1938
Thermo-elastische Konstanten der Alkalihalogenide vom NaCl-Typ journal April 1960
Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems journal June 1957
Elastic Moduli of Single‐Crystal Gallium Arsenide journal April 1959
Finding Unprecedentedly Low-Thermal-Conductivity Half-Heusler Semiconductors via High-Throughput Materials Modeling journal February 2014

Similar Records

Rapid and Efficient cDNA Library Screening by Self-Ligation ofInverse PCR Products (SLIP)
Journal Article · Fri Apr 22 00:00:00 EDT 2005 · Nucleic Acids Research · OSTI ID:1364217

High throughput screening using acoustic droplet ejection to combine protein crystals and chemical libraries on crystallization plates at high density
Journal Article · Wed Jul 01 00:00:00 EDT 2015 · Journal of Structural Biology · OSTI ID:1364217

AFLUX: The LUX materials search API for the AFLOW data repositories
Journal Article · Fri Sep 01 00:00:00 EDT 2017 · Computational Materials Science · OSTI ID:1364217

Related Subjects