Phonon and thermodynamic properties of Al-Mn compounds: A first-principles study

Computational Materials Science

Volumn 50, Issue 7, 2011, Pages 2096-2103

  Shang, S L ^a   Wang, J ^a,b   Wang, Y ^a   Du, Y ^b   Liu, Z K ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

^b CENTRAL SOUTH UNIVERSITY   (China)

Author keywords

Al Mn compounds; Debye model; First principles calculations; Phonon; Thermodynamics

Indexed keywords

AL-MN COMPOUNDS; BONDING STRENGTH; BULK MODULUS; CALPHAD; DEBYE MODELS; ELEVATED TEMPERATURE; EXPERIMENTAL VALUES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; GENERALIZED GRADIENT APPROXIMATIONS; GIBBS ENERGY; LOW TEMPERATURE PHASE; MN CONTENT; PHONON CALCULATION; PHONON PROPERTIES; PROJECTOR AUGMENTED WAVES; PROPERTIES OF AL; THERMODYNAMIC MODELING; VIBRATIONAL CONTRIBUTIONS;

BOND LENGTH; CALCULATIONS; MANGANESE; PHONONS; THERMODYNAMIC PROPERTIES;

ALUMINUM;

EID: 79954417922     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2011.02.015     Document Type: Article

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