Effect of Sc substitution on thermophysical properties of tetragonal ScYSZ: Molecular dynamics simulation
Computational Materials Science(2020)
摘要
•ScYSZ had smaller lattice parameters and better phase stability than YSZ.•The large difference in radius and mass significantly reduce thermal conductivity.•The phonon group velocity becomes smaller with the doping of Sc3+.•Sc3+ has a more considerable influence on lowering thermal conductivity than Y3+.•The thermal expansion coefficient of ScYSZ was comparable to the value of YSZ.
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关键词
Molecular dynamics simulation,Thermal conductivity,Thermal expansion coefficient,Vibrational density of states,Thermal diffusion
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