Multi-objective parametrization of interatomic potentials for large deformation pathways and fracture of two-dimensional materials

作     者：Xu Zhang Hoang Nguyen Jeffrey T.Paci Subramanian K.R.S.Sankaranarayanan Jose L.Mendoza-Cortes Horacio D.Espinosa 

作者机构：Theoretical and Applied Mechanics ProgramNorthwestern UniversityEvanstonILUSA Department of ChemistryUniversity of VictoriaVictoriaBCCanada Center for Nanoscale MaterialsArgonne National LaboratoryLemontILUSA Department of Chemical Engineering&Materials ScienceMichigan State UniversityEast LansingMIUSA Department of Mechanical EngineeringNorthwestern UniversityEvanstonILUSA 

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

年 卷 期：2021年第7卷第1期

页      面：1042-1052页

核心收录：

学科分类：08[工学] 080104[工学-工程力学] 0801[工学-力学（可授工学、理学学位）] 

基　　金：The authors acknowledge the support of the National Science Foundation,through award CMMI 1953806 computational resources provided by the Center of Nanoscale Materials at Argonne National Laboratory,as well as the Quest High Performance Computing Cluster at Northwestern University.Use of the Center for Nanoscale Materials,an Office of Science user facility,was supported by the U.S.Department of Energy,Office of Science,Office of Basic Energy Sciences,under Contract No.DE-AC02-06CH11357 The authors acknowledge Dr.Henry Chan for the helpful discussions and suggestions 

主　　题：materials apparent enable 

摘      要：This investigation presents a generally applicable framework for parameterizing interatomic potentials to accurately capture large deformation *** incorporates a multi-objective genetic algorithm,training and screening property sets,and correlation and principal component *** framework enables iterative definition of properties in the training and screening sets,guided by correlation relationships between properties,aiming to achieve optimal parametrizations for properties of ***,the performance of increasingly complex potentials,Buckingham,Stillinger-Weber,Tersoff,and modified reactive empirical bond-order potentials are *** MoSe_(2)as a case study,we demonstrate good reproducibility of training/screening properties and superior *** MoSe_(2),the best performance is achieved using the Tersoff potential,which is ascribed to its apparent higher flexibility embedded in its functional *** results should facilitate the selection and parametrization of interatomic potentials for exploring mechanical and phononic properties of a large library of two-dimensional and bulk materials.