An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library

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This article presents the Automatic Anharmonic Phonon Library.

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10 p.

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Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al. October 20, 2017.

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This article presents the Automatic Anharmonic Phonon Library.

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10 p.

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Abstract: One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of ab-initio parameterization, two main challenges are associated with this path: high computational costs and lack of automation in the frameworks using this methodology, which affect the discovery rate of novel materials with ad-hoc properties. Here, the Automatic Anharmonic Phonon Library (AAPL) is presented. It efficiently computes interatomic force constants by making effective use of crystal symmetry analysis, it solves the Boltzmann transport equation to obtain , and allows a fully integrated operation with minimum user intervention, a rational addition to the current high-throughput accelerated materials development framework AFLOW. An “experiment vs. theory” study of the approach is shown, comparing accuracy and speed with respect to other available packages, and for materials characterized by strong electron localization and correlation. Combining AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.

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  • npj Computational Materials, 2017. London, UK: Nature Publishing Group

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  • Publication Title: npj Computational Materials
  • Volume: 3
  • Pages: 10
  • Peer Reviewed: Yes

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  • November 17, 2016

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  • September 7, 2017

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  • October 20, 2017

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  • March 29, 2018, 10:10 p.m.

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  • Feb. 8, 2021, 4:46 p.m.

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Plata, Jose J.; Nath, Pinku; Usanmaz, Demet; Carrete, Jesús; Toher, Cormac; de Jong, Maarten et al. An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library, article, October 20, 2017; London, United Kingdom. (https://digital.library.unt.edu/ark:/67531/metadc1115853/: accessed November 1, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; crediting UNT College of Science.

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