Thermal Conductivity of Solids from First-Principles Molecular Dynamics Calculations
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DOI: 10.1021/acs.jpcc.8b00880
Abstract: We describe the implementation of a computational scheme for estimating lattice thermal conductivities of ordered and disordered solids using the Einstein diffusion relationship and the energy moment, sampled from first-principles Born–Oppenheimer molecular dynamics employing density… read more here.
Keywords: molecular dynamics; principles molecular; thermal conductivity; conductivity solids ... See more keywords