Predicting phonon properties and thermal conductivity from anharmonic lattice dynamics calculations and molecular dynamics simulations

By J. Turney, E. Landry, A. McGaughey, Cristina H. Amon. 2009

296 citations recorded by the source corpus.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/7b3c94870806e7747c4099625206309e0f9f56e8

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In Materials Chemistry

1. C. Hua
2. S. Lee
3. X. Ruan
4. L. Lindsay
5. Ming Hu
6. Yong Zhao
7. Zhonghao Liu
8. Zheng Xiong

Citations in the corpus

• Thermal transport in amorphous materials: a review (2016, methodology): “Generally speaking, phonon transport mechanisms in crystalline materials are relatively well understood, and the size effect on thermal conductivity can often be understood through molecular simulations and semiclassical formalism (e.g., BTE).”
• Survey of ab initio phonon thermal transport (2018, background): “monicity in determining k were elucidated by truncating the interatomic potential of argon [66].”
• Evaluating explorative prediction power of machine learning algorithms for materials discovery using k-fold forward cross-validation (2020, background): “On the other hand, researchers have also been seeking insulation materials with extremely lower thermal conductivity [5,6] or materials with lower electronic conductivities, etc.”