Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and efficient framework
نویسندگان
چکیده
Jose J. Plata, Demet Usanmaz, Pinku Nath, Cormac Toher, Jesus Carrete, Mark Asta, Maarten de Jong, Marco Buongiorno Nardelli, Marco Fornari, and Stefano Curtarolo Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA CEA-Grenoble, 17 Rue des Martyrs, Grenoble 38000, France Department of Materials Science and Engineering, University of California, Berkeley, 210 Hearst Memorial Mining Building, Berkeley, USA Department of Physics and Department of Chemistry, University of North Texas, Denton TX, USA. Department of Physics, Central Michigan University, Mount Pleasant, MI 48858, USA. Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham NC, 27708∗ (Dated: November 18, 2016)
منابع مشابه
An efficient and accurate framework for calculating lattice thermal conductivity of solids: AFLOW—AAPL Automatic Anharmonic Phonon Library
One of the most accurate approaches for calculating lattice thermal conductivity, κ‘, 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 methodolo...
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