Temperature-and vacancy-concentration-dependence of heat transport in Li_(3)ClO from multi-method numerical simulations  

作　　者：Paolo Pegolo Stefano Baroni Federico Grasselli 

机构地区：[1]SISSA—Scuola Internazionale Superiore di Studi Avanzati,34136,Trieste,Italy [2]CNR-Istituto Officina dei Materiali,SISSA,34136,Trieste,Italy [3]COSMO—Laboratory of Computational Science and Modelling,IMX,École Polytechnique Fédérale de Lausanne,1015,Lausanne,Switzerland

出　　处：《npj Computational Materials》2022年第1期197-205,共9页计算材料学（英文）

基　　金：This work was partially funded by the EU through the MAX Centre of Excellence for supercomputing applications(Project No.824143);the Italian Ministry of Research and education through the PRIN 2017 FERMAT grant.F.G.acknowledges funding from the Swiss National Science Foundation(SNSF),through Project No.200021-182057;from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Action IF-EF-ST,grant agreement No.101018557(TRANQUIL)。

摘　　要：Despite governing heat management in any realistic device,the microscopic mechanisms of heat transport in all-solid-state electrolytes are poorly known:existing calculations,all based on simplistic semi-empirical models,are unreliable for superionic conductors and largely overestimate their thermal conductivity.In this work,we deploy a combination of state-of-the-art methods to calculate the thermal conductivity of a prototypical Li-ion conductor,the Li_(3)ClO antiperovskite.By leveraging ab initio,machine learning,and force-field descriptions of interatomic forces,we are able to reveal the massive role of anharmonic interactions and diffusive defects on the thermal conductivity and its temperature dependence,and to eventually embed their effects into a simple rationale which is likely applicable to a wide class of ionic conductors.

关 键 词：transport CONDUCTIVITY eventually 

分 类 号：TK124[动力工程及工程热物理—工程热物理]