Empirical interatomic potentials optimized for phonon properties

作     者：Andrew Rohskopf Hamid R.Seyf Kiarash Gordiz Terumasa Tadano Asegun Henry 

作者机构：George W.Woodruff School of Mechanical EngineeringGeorgia Institute of TechnologyAtlantaGA 30332USA Center for Materials Research by Information IntegrationNational Institute for Materials ScienceTsukuba 305-0047Japan School of Materials Science and EngineeringGeorgia Institute of TechnologyAtlantaGA 30332USA Heat LabGeorgia Institute of TechnologyAtlantaGA 30332USA 

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：227-233页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：support from the National Science Foundation through a Career Award(1554050) supported by JSPS KAKENHI Grant Number 16K17724 “Materials research by Information Integration”Initiative(MI2I)project of the Support Program for Starting Up Innovation Hub from Japan Science and Technology Agency(JST) 

主　　题：phonon empirical thereby 

摘      要：Molecular dynamics simulations have been extensively used to study phonons and gain insight,but direct comparisons to experimental data are often difficult,due to a lack of accurate empirical interatomic potentials for different *** a result,this issue has become a major barrier to realizing the promise associated with advanced atomistic-level modeling ***,we present a general method for specifically optimizing empirical interatomic potentials from ab initio inputs for the study of phonon transport properties,thereby resulting in phonon optimized *** method uses a genetic algorithm to directly fit the empirical parameters of the potential to the key properties that determine whether or not the atomic level dynamics and most notably the phonon transport are described properly.