Mixing and decomposition thermodynamics ofc−Ti1−xAlxNfrom first-principles calculations

Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations

Abrikosov, Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations, 2007, Physical Review B. We describe an efficient first-principles method that can be used to calculate mixing enthalpies of transition metal nitrides with B1 structure and substitutional disorder at the metal sublattice. The technique is based on the density functional theory. The independent ...

Computational Thermodynamics and Phase Transformations : First Principles and Atomistic Calculations of Phase and Alloy Thermodynamics II

Computational Thermodynamics and Phase Transformations: First Principles and Atomistic Calculations of Phase and Alloy Thermodynamics II Sponsored by: The Minerals, Metals and Materials Society, ASM International, TMS Electronic, Magnetic, and Photonic Materials Division, TMS Materials Processing and Manufacturing Division, ASM Materials Science Critical Technology Sector, TMS: Chemistry and Ph...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...

Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics

First - principles , atomistic thermodynamics for oxidation catalysis

Present knowledge of the function of materials is largely based on studies (experimental and theoretical) that are performed at low temperatures and ultra-low pressures. However, the majority of everyday applications, like e.g. catalysis, operate at atmospheric pressures and temperatures at or higher than 300 K. Here we employ ab initio, atomistic thermodynamics to construct a phase diagram of ...