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

Article ID	Journal	Published Year	Pages	File Type
5394782	Computational and Theoretical Chemistry	2012	6 Pages	PDF

Abstract

âº First application of ReaxFF-method to thermal conductivity. âº Thermal conductivity of ZnO-nanowire drops by 30% after 10% extension. âº Simulations show effect of water vapor on zinc oxide nanowire failure strain. âº Demonstrates application to sintering of ZnO nanoparticles in water vapor.

Keywords

ReaxFF Stress Water vapor Thermal conductivity Strain

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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

Authors

Arvind Krishnasamy Bharathi, Amar Kamat, Adri C.T. van Duin,