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Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study
Elsevier | 2015|Keywords: First-principles calculation -
Thermodynamic modeling of phase equilibria and defect chemistry in the Zn-S system
Elsevier | 2017|Keywords: First-principles -
Thermodynamics of the S–Sn system: Implication for synthesis of earth abundant photovoltaic absorber materials
Elsevier | 2015|Keywords: First-principles calculations -
Computational thermodynamics and its applications
Elsevier | 2020|Keywords: first-principles calculations -
A thermochemical database from high-throughput first-principles calculations and its application to analyzing phase evolution in AM-fabricated IN718
Elsevier | 2022|Keywords: First-principles -
A first-principles study of self-diffusion coefficients of fcc Ni
Elsevier | 2014|Keywords: First-principles calculations -
Solute effects on the Σ3 tilt grain boundary in BCC Fe: Grain boundary segregation, stability, and embrittlement
Elsevier | 2019|Keywords: First-principles calculation -
Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations
Elsevier | 2021|Keywords: First-principles calculations -
Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations
Elsevier | 2012|Keywords: First-principles calculations -
Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations
Elsevier | 2019|Keywords: First-principles -
First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys
Elsevier | 2016|Keywords: First principles -
C15 NbCr2 Laves phase with mechanical properties beyond Pugh’s criterion
Elsevier | 2016|Keywords: First-principles calculations -
First-principles study of the mechanical properties and phase stability of TiO2
Elsevier | 2013|Keywords: First-principles calculation -
Solute-induced solid-solution softening and hardening in bcc tungsten
Elsevier | 2017|Keywords: First-principles calculation -
First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems
Elsevier | 2014|Keywords: First-principles calculations -
Experimental and computational studies of the Cu–Hf binary system
Elsevier | 2012|Keywords: First-principles calculations -
A first-principles study of structure, elasticity and thermal decomposition of Ti1− xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)
Elsevier | 2015|Keywords: First-principles calculations -
Revisiting the third-order elastic constants of diamond: The higher-order effect
Elsevier | 2021|Keywords: First principles -
Effects of alloying elements on thermal expansions of γ-Ni and γ′-Ni3Al by first-principles calculations
Elsevier | 2011|Keywords: First-principles electron theory -
Mechanical properties and spinodal decomposition of TixAl1− x − yZryN coatings
Elsevier | 2015|Keywords: First-principles calculations
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