Efficient predictions of formation energies and convex hulls from density functional tight binding calculations

作     者：Anshuman Kumar Zulfikhar A.Ali Bryan M.Wong Anshuman Kumar;Zulfikhar A.Ali;Bryan M.Wong

作者机构：Materials Science&Engineering ProgramUniversity of California-RiversideRiverside92521CAUSA Department of Physics&AstronomyUniversity of California-RiversideRiverside92521CAUSA Materials Science&Engineering ProgramDepartment of Chemical&Environmental EngineeringDepartment of Physics&Astronomyand Department of ChemistryUniversity of California-RiversideRiverside92521CAUSA 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：2023年第141卷第10期

页      面：236-244页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0714[理学-统计学（可授理学、经济学学位）] 0703[理学-化学] 0701[理学-数学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 0702[理学-物理学] 

基　　金：supported by the U.S.Department of Energy Na-tional Energy Technology Laboratory(NETL) under Award No.DE-FE0030582. 

主　　题：CASM DFTB DFT Formation energy Convex hull 

摘      要：Defects in materials significantly alter their electronic and structural properties,which affect the per-formance of electronic devices,structural alloys,and functional materials.However,calculating all the possible defects in complex materials with conventional Density Functional Theory(DFT)can be compu-tationally prohibitive.To enhance the efficiency of these calculations,we interfaced Density Functional Tight Binding(DFTB)with the Clusters Approach to Statistical Mechanics(CASM)software package for the first time.Using SiC and ZnO as representative examples,we show that DFTB gives accurate results and can be used as an efficient computational approach for calculating and pre-screening formation ener-gies/convex hulls.Our DFTB+CASM implementation allows for an efficient exploration(up to an order of magnitude faster than DFT)of formation energies and convex hulls,which researchers can use to probe other complex systems.