Development of a transferable reactive force field for cobalt

Journal of Physical Chemistry A

Volumn 114, Issue 18, 2010, Pages 5855-5861

  Labrosse, Matthew R ^a,b   Johnson, J Karl ^a,b   Van Duin, Adri C T ^c  

^a NATIONAL ENERGY TECHNOLOGY LABORATORY   (United States)

^b University of Pittsburgh   (United States)

^c The Pennsylvania State University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; BOND FORMING; BOND-BREAKING; DATA SETS; DFT CALCULATION; DIFFUSION COEFFICIENTS; EMBEDDED-ATOM METHOD; HETEROGENEOUS MATERIALS; LARGE-SCALE MOLECULAR DYNAMICS; POTENTIAL PARAMETERS; REACTIVE FORCE FIELD; VACANCY CONCENTRATION;

COBALT; DIFFUSION; MOLECULAR DYNAMICS; SULFUR COMPOUNDS;

COBALT COMPOUNDS;

EID: 77952166485     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp911867r     Document Type: Article

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