MD simulations of molybdenum disulphide (MoS2): Force-field parameterization and thermal transport behavior

Computational Materials Science

Volumn 48, Issue 1, 2010, Pages 101-108

  Varshney, Vikas ^a,b   Patnaik, Soumya S ^a   Muratore, Chris ^a   Roy, Ajit K ^a   Voevodin, Andrey A ^a   Farmer, Barry L ^a  

^a AIR FORCE RESEARCH LABORATORY   (United States)

^b UNIVERSAL TECHNOLOGY CORPORATION   (United States)

Author keywords

Molecular dynamics; Molybdenum disulphide; Thermal transport

Indexed keywords

ANISOTROPIC FACTOR; BASAL PLANES; FORCE FIELDS; GRAIN BOUNDARY INTERFACE; MD SIMULATION; MODEL REFINEMENT; MOLECULAR DYNAMICS SIMULATIONS; MOLYBDENUM DISULPHIDE; NANOCRYSTALLINES; NON EQUILIBRIUM; ORDER OF MAGNITUDE; ROOM TEMPERATURE; THERMAL TRANSPORT;

ANISOTROPY; CRYSTAL STRUCTURE; EXPERIMENTS; GRAIN BOUNDARIES; MOLECULAR DYNAMICS; MOLYBDENUM; MOLYBDENUM COMPOUNDS; THERMOANALYSIS; THIN FILMS;

THERMAL CONDUCTIVITY;

EID: 76449121217     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2009.12.009     Document Type: Article

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