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Thermodynamic modeling of phase equilibria and defect chemistry in the Zn-S system
Elsevier | 2017|Keywords: First-principles -
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 -
First-principles calculations and thermodynamic modeling of the Sn−Sr and Mg−Sn−Sr systems
Elsevier | 2014|Keywords: First-principles calculations -
Atomic-scale unveiling of strengthening in interstitial solid soluted Nb-rich TiAl alloys
Elsevier | 2022|Keywords: First-principles calculations -
Thermodynamic modeling of the Si–Sr system
Elsevier | 2009|Keywords: First-principles calculations -
Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations
Elsevier | 2023|Keywords: First-principles calculations -
CALPHAD/first-principles re-modeling of the Co–Y binary system
Elsevier | 2005|Keywords: First-principles calculation -
First-principles aided thermodynamic modeling of the Nb–Re system
Elsevier | 2013|Keywords: First-principles -
Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides: Thermodynamic Insight into MoS2
American Chemical Society | 2016|Keywords: first-principles calculations -
Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study
Elsevier | 2018|Keywords: First-principles -
Thermodynamic modeling of Mg–Ca–Ce system by combining first-principles and CALPHAD method
Elsevier | 2007|Keywords: First-principles -
Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations
Elsevier | 2016|Keywords: First-principles calculations -
Enhancing Moisture Stability of Sulfide Solid-State Electrolytes by Reversible Amphipathic Molecular Coating
American Chemical Society | 2022|Keywords: first-principles calculations -
Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase
Elsevier | 2022|Keywords: First-principles calculations -
First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties
Elsevier | 2011|Keywords: First-principles calculations -
Preparation of CoGe2-type NiSn2 at 10 GPa
DeGruyter | 2021|Keywords: first-principles calculations -
Thermodynamic modeling of the Pd–Zn system with uncertainty quantification and its implication to tailor catalysts
Elsevier | 2022|Keywords: First-principles calculations -
First-principles calculations and thermodynamic modeling of Cs–In system
Elsevier | 2010|Keywords: First-principles calculations
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