Study of effect of water vapor and mechanical strain on thermal conductivity of zinc oxide using the ReaxFF reactive force field

Computational and Theoretical Chemistry

Volumn 987, Issue , 2012, Pages 71-76

  Krishnasamy Bharathi, Arvind ^a   Kamat, Amar ^a   Van Duin, Adri C T ^a  

^a The Pennsylvania State University   (United States)

Author keywords

ReaxFF; Strain; Stress; T NEMD; Thermal conductivity; Water vapor

Indexed keywords

EID: 84859163783     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.02.004     Document Type: Article

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