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Title: Chemomechanics in alloy phase stability

Journal Article · · Physical Review Materials

Not Available

Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0008637; AC02-05CH11231
OSTI ID:
2323358
Journal Information:
Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 3 Vol. 8; ISSN PRMHAR; ISSN 2475-9953
Publisher:
American Physical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (82)

Novel phase diagram behavior and materials design in heterostructural semiconductor alloys journal June 2017
First-principles study on the lonsdaleite phases of C, Si and Ge journal March 2003
Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations journal October 2005
Ab initio study of the strain dependent thermodynamics of Bi doping in GaAs journal August 2012
Lattice Parameter and Density in Germanium-Silicon Alloys 1 journal October 1964
Tuning perovskite oxides by strain: Electronic structure, properties, and functions in (electro)catalysis and ferroelectricity journal December 2019
Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic properties and phase diagrams journal July 2002
Evolutionary approach for determining first-principles hamiltonians journal April 2005
Epitaxial Strain-Induced Chemical Ordering in La 0.5 Sr 0.5 CoO 3−δ Films on SrTiO 3 journal February 2011
Thermodynamic stability analysis of Bi-containing III-V quaternary alloys and the effect of epitaxial strain journal March 2020
Effect of coherency stresses on α + α2 phase equilibria in TiAl alloys journal September 1993
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions journal October 2017
Projector augmented-wave method journal December 1994
The effect of lattice vibrations on substitutional alloy thermodynamics journal January 2002
On spinodal decomposition journal September 1961
Elastic Moduli of Single Crystal Germanium as a Function of Hydrostatic Pressure journal April 1958
Atomic cluster expansion for accurate and transferable interatomic potentials journal January 2019
Discovering hierarchies among intermetallic crystal structures journal November 2020
Mapping skyrmion stability in uniaxial lacunar spinel magnets from first principles journal February 2020
First-Principles Determination of the Soft Mode in Cubic ZrO 2 journal May 1997
Phenomenology of chiral Dzyaloshinskii-Moriya interactions in strained materials journal December 2018
Epitaxial effects on coherent phase diagrams of alloys journal August 1989
Comparing crystal structures with symmetry and geometry journal October 2021
Overview no. 41 The interactions of composition and stress in crystalline solids journal March 1985
A derivation of the Ising model for the computation of phase diagrams journal March 1993
Phonon-phonon interactions in transition metals journal September 2011
The Role of Coherency Strains on Phase Stability in Li[sub x]FePO[sub 4]: Needle Crystallites Minimize Coherency Strain and Overpotential journal January 2009
Efficient cluster expansion for substitutional systems journal November 1992
Compressive sensing as a paradigm for building physics models journal January 2013
Ab initiomolecular dynamics for liquid metals journal January 1993
A unified description of ordering in HCP Mg-RE alloys journal February 2017
Mechanochemical spinodal decomposition: a phenomenological theory of phase transformations in multi-component, crystalline solids journal June 2016
A nonlinear theory of thermochemical equilibrium of solids under stress journal January 1978
Hamiltonians and order parameters for crystals of orientable molecules journal September 2018
Growth far from equilibrium: Examples from III-V semiconductors journal December 2016
Bayesian approach to cluster expansions journal July 2009
Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities journal December 2014
First-principles theory of short-range order in size-mismatched metal alloys: Cu-Au, Cu-Ag, and Ni-Au journal February 1998
Misfit-driven β′′′ precipitate composition and morphology in Mg-Nd alloys journal September 2017
PHON: A program to calculate phonons using the small displacement method journal December 2009
Stability and strain-driven evolution of β′ precipitate in Mg-Y alloys journal March 2019
Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions journal August 2019
Spin-cluster expansion: Parametrization of the general adiabatic magnetic energy surface with ab initio accuracy journal March 2004
A microscopic theory for antiphase boundary motion and its application to antiphase domain coarsening journal June 1979
The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials journal October 2017
Phase and structural stability in Ni-Al systems from first principles journal September 2016
Phase-Field Models for Microstructure Evolution journal August 2002
Foundations and Practical Implementations of the Cluster Expansion journal February 2017
Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N journal May 2008
Ferroelectric HfO2 and the importance of strain journal May 2022
Coherent fluctuations and nucleation in isotropic solids journal October 1962
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
A complete representation of structure–property relationships in crystals journal May 2008
Cluster expansion made easy with Bayesian compressive sensing journal October 2013
Strain stabilization of far from equilibrium GaAsBi films journal December 2019
First-principles theory of 250 000-atom coherent alloy microstructure journal May 2000
Free Energy of a Nonuniform System. I. Interfacial Free Energy journal February 1958
Structural phenomena in coherent epitaxial solids journal November 1989
Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures journal March 1998
CASM — A software package for first-principles based study of multicomponent crystalline solids journal January 2023
Stability of Ordered Bulk and Epitaxial Semiconductor Alloys journal March 1986
Ising-like Description of Structurally Relaxed Ordered and Disordered Alloys journal October 1995
First-Principles Statistical Mechanics of Multicomponent Crystals journal July 2018
Elasticity effects on the microstructure of alloys containing coherent precipitates journal January 1996
Utilizing Site Disorder in the Development of New Energy-Relevant Semiconductors journal June 2020
Generalized cluster description of multicomponent systems journal November 1984
Generalization of the mixed-space cluster expansion method for arbitrary lattices journal May 2023
Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles journal December 2013
Thermochemical equilibrium of multiphase solids under stress journal October 1978
On the early stages of precipitation in dilute Mg–Nd alloys journal April 2016
Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys journal November 2020
Simulated Structural and Electronic Properties of Cation-Disordered ZnGeN 2 and its Interface with GaN journal December 2022
Generalized Gradient Approximation Made Simple journal October 1996
Gaussian Process Regression for Materials and Molecules journal August 2021
Physics-Inspired Structural Representations for Molecules and Materials journal July 2021
Three-dimensional isogeometric solutions to general boundary value problems of Toupin’s gradient elasticity theory at finite strains journal August 2014
Short-range-order types in binary alloys: a reflection of coherent phase stability journal March 2000
Mixed Semiconductor Alloys for Optical Devices journal June 2013
Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn 1 − x Fe x Ru 2 Sn Heusler alloys journal October 2019
Thermal expansion and compressibility of single-crystal silicon between 285 K and 320 K journal April 2020
Thermodynamic theory of epitaxial alloys: first-principles mixed-basis cluster expansion of (In, Ga)N alloy film journal June 2009