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

作     者：Jose J.Plata Pinku Nath Demet Usanmaz Jesus Carrete Cormac Toher Maarten de Jong Mark Asta Marco Fornari Marco Buongiorno Nardelli Stefano Curtarolo 

作者机构：Department of Mechanical Engineering and Materials ScienceDuke UniversityDurhamNC 27708USA Institute of Materials ChemistryTU WienA-1060 ViennaAustria Department of Materials Science and EngineeringUniversity of CaliforniaBerkeley210 Hearst Memorial Mining BuildingBerkeleyUSA SpaceX1 Rocket RoadHawthorneCA 90250USA Department of Physics and Science of Advanced Materials ProgramCentral Michigan UniversityMount PleasantMI 48859USA Department of Physics and Department of ChemistryUniversity of North TexasDentonTXUSA Materials ScienceElectrical EngineeringPhysics and ChemistryDuke UniversityDurhamNC 27708USA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2017年第3卷第1期

页      面：79-88页

核心收录：

学科分类：07[理学] 0701[理学-数学] 070101[理学-基础数学] 

基　　金：support by the DOE(DE-AC02-05CH11231),specifically the Basic Energy Sciences program under Grant#EDCBEE partial support by DOD-ONR(N00014-13-1-0635,N00014-11-1-0136,and N00014-15-1-2863) the Alexander von Humboldt Foundation for financial support(Fritz-Haber-Institut der Max-Planck-Gesellschaft,14195 Berlin-Dahlem,Germany) 

主　　题：properties. harmonic calculating 

摘      要：One of the most accurate approaches for calculating lattice thermal conductivity,κ_(l),is solving the Boltzmann transport equation starting from third-order anharmonic force *** 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 ***,the Automatic Anharmonic Phonon Library(AAPL)is *** efficiently computes interatomic force constants by making effective use of crystal symmetry analysis,it solves the Boltzmann transport equation to obtain κ_(l),and allows a fully integrated operation with minimum user intervention,a rational addition to the current high-throughput accelerated materials development framework ***“experiment ***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 *** AAPL with the pseudo-hybrid functional ACBN0 is possible to improve accuracy without increasing computational requirements.