First principles force field for metallic tantalum

Modelling and Simulation in Materials Science and Engineering

Volumn 12, Issue 4, 2004, Pages

  Strachan, Alejandro ^a,d   Çaǧin, Tahir ^a   Gülseren, Oǧuz ^b   Mukherjee, Sonali ^b,c   Cohen, Ronald E ^b,c   Goddard III, William A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^b GEOPHYSICAL LABORATORY   (United States)

^c CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

^d LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; DISLOCATIONS (CRYSTALS); GRAIN BOUNDARIES; INTERFACIAL ENERGY; MATHEMATICAL MODELS; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; PLASTIC DEFORMATION; PLASTICITY;

EQUATION OF STATE (EOS); FORCE FIELD (FF); LINEARIZED AUGMENTED PLANE WAVE (LAPW); QUANTUM MECHANICAL (QM) CALCULATIONS;

TANTALUM;

EID: 19244379468     PISSN: 09650393     EISSN: None     Source Type: Journal    
DOI: 10.1088/0965-0393/12/4/S10     Document Type: Conference Paper

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