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Computational Modeling of Grain Boundaries in ZrB 2 : Implications for Lattice Thermal Conductivity
Author(s) -
Lawson John W.,
Daw Murray S.,
Squire Thomas H.,
Bauschlicher Charles W.
Publication year - 2012
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.12037
Subject(s) - grain boundary , materials science , thermal conductivity , ceramic , condensed matter physics , lattice (music) , molecular dynamics , ab initio , finite element method , grain size , microstructure , thermodynamics , composite material , chemistry , computational chemistry , physics , organic chemistry , acoustics
A combination of ab initio , atomistic, and finite element methods ( FEM ) was used to investigate fundamental properties of grain boundaries and grain boundary networks and their impact on lattice thermal conductivity in the ultra high‐temperature ceramic ZrB 2 . The structure, energetics, and lattice thermal conductance of certain low energy grain boundaries were studied. Atomic models of these boundaries were relaxed using density functional theory. Information about bonding across the interfaces was determined from the electron localization function. Interfacial thermal conductances were computed using nonequilibrium molecular dynamics. Microstructural models were used to determine the reduction in lattice thermal conductivity due grain boundary networks where FEM meshes were constructed on top of microstructural images.