Structural and thermal properties of calcium using an MEAM potential

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volumn 35, Issue 2, 2011, Pages 262-268

  Moitra, Amitava ^a   Kim, Seong Gon ^a,b   Horstemeyer, M F ^a  

^a MISSISSIPPI STATE UNIVERSITY   (United States)

^b MISSISSIPPI STATE UNIVERSITY   (United States)

Author keywords

Calcium; DFT; MEAM potential; Molecular dynamics

Indexed keywords

ATOMIC VOLUMES; BULK MODULUS; COEFFICIENT OF THERMAL EXPANSION; COHESIVE ENERGIES; DEFECT ENERGY; DFT; DFT CALCULATION; FIRST PRINCIPLES METHOD; INTERATOMIC POTENTIAL; INTERSTITIAL DEFECTS; MATERIAL PARAMETER; MEAM POTENTIAL; MELTING TEMPERATURES; MODIFIED EMBEDDED ATOM METHODS; POTENTIAL PARAMETERS; STACKING FAULT ENERGIES; SURFACE FORMATION ENERGY; THERMAL PROPERTIES;

CALCIUM; CALCULATIONS; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; POINT DEFECTS; THERMODYNAMIC PROPERTIES;

THERMAL EXPANSION;

EID: 79957994627     PISSN: 03645916     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.calphad.2011.01.002     Document Type: Article

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