Simulation of metals and alloys using quasi-harmonic lattice dynamics

Computer Physics Communications

Volumn 105, Issue 2-3, 1997, Pages 159-168

  Barrera, G D ^a,c   De Tendler, R H ^b  

^a UNIVERSITY OF BRISTOL   (United Kingdom)

^b CENTRO ATÓMICO EZEIZA   (Argentina)

^c UNIVERSIDAD DE BUENOS AIRES   (Argentina)

Author keywords

Elastic constants; Free energy; Lattice dynamics; Simulations; Surface; Thermal expansion

Indexed keywords

ALLOYS; APPROXIMATION THEORY; COMPUTER SOFTWARE; CRYSTAL LATTICES; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC DENSITY OF STATES; FREE ENERGY; HARMONIC ANALYSIS; METALS; MOLECULAR DYNAMICS; THERMAL EXPANSION;

EMBEDDED ATOM METHOD; QUASI HARMONIC LATTICE DYNAMICS; SURFACE ENERGY;

COMPUTER SIMULATION;

EID: 0031251628     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0010-4655(97)00077-5     Document Type: Article

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