First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

Computational Materials Science

Volumn 47, Issue 4, 2010, Pages 1040-1048

  Shang, Shun Li ^a   Wang, Yi ^a   Kim, DongEung ^a   Liu, Zi Kui ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

Debye model; Equation of state; First principles; Ni and Ni3Al; Phonon; Thermodynamics

Indexed keywords

BULK MODULUS; COMPARATIVE STUDIES; DEBYE MODELS; ELECTRONIC CONTRIBUTIONS; ELEVATED TEMPERATURE; EQUATION OF STATE; FINITE TEMPERATURES; FIRST-PRINCIPLES; HEAT CAPACITIES; HELMHOLTZ FREE ENERGY; PARAMETER EQUATIONS; PHONON CALCULATION; PROJECTOR-AUGMENTED WAVES; SOLID PHASIS; STATIC ENERGY; SUPERCELL METHOD; THERMAL EXPANSION COEFFICIENTS; VIBRATIONAL CONTRIBUTIONS; WANG MODEL; ZERO-POINT VIBRATIONAL ENERGIES;

ALUMINUM; DEBYE TEMPERATURE; ELASTIC MODULI; ELECTRONIC DENSITY OF STATES; EQUATIONS OF STATE; FREE ENERGY; PHONONS; THERMAL EXPANSION; THERMODYNAMICS;

MATHEMATICAL MODELS;

EID: 74149089768     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.12.006     Document Type: Article

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