Fundamental electronic structure and multiatomic bonding in 13 biocompatible high-entropy alloys

作     者：Wai-Yim Ching Saro San Jamieson Brechtl Ridwan Sakidja Miqin Zhang Peter K.Liaw 

作者机构：Department of Physics and AstronomyUniversity of Missouri Kansas CityKansas CityMO 64110USA The Bredesen Center for Interdisciplinary Research and Graduate EducationThe University of TennesseeKnoxvilleTN 37996-3394USA Department of PhysicsAstronomy and Materials ScienceMissouri State UniversitySpringfieldMO 65897USA Department of Materials Science and EngineeringThe University of WashingtonSeattleWA 98195USA Department of Materials Science and EngineeringThe University of TennesseeKnoxvilleTN 37996-2100USA 

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

年 卷 期：2020年第6卷第1期

页      面：1296-1305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] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：This research used the resources of the National Energy Research Scientific Computing Center supported by DOE under Contract No.DE-AC03-76SF00098 and the Research Computing Support Services(RCSS)of the University of Missouri System The project is partially supported by DOE-NETL grant DE-FE0031554(R.S.and W.-Y.C.) S.S.was supported in part from funds provided by the University of Missouri-Kansas City,School of Graduate Studies P.K.L.is supported by the National Science Foundation(DMR-1611180 and 1809640) Department of Energy(FE0008855 and DE-FE-0011194)with Drs J.Mullen,V.Cedro,R.Dunst,S.Markovich,G.Shiflet,and D.Farkas as program managers and the U.S.Army Office Project(W911NF-13-1-0438 and W911NF-19-2-0049)with the program managers,Drs.M.P.Bakas,S.N.Mathaudhu,and D.M.Stepp. 

主　　题：alloys bonding entropy 

摘      要：High-entropy alloys(HEAs)have attracted great attention due to their many unique properties and potential applications.The nature of interatomic interactions in this unique class of complex multicomponent alloys is not fully developed or understood.We report a theoretical modeling technique to enable in-depth analysis of their electronic structures and interatomic bonding,and predict HEA properties based on the use of the quantum mechanical metrics,the total bond order density(TBOD)and the partial bond order density(PBOD).Application to 13 biocompatible multicomponent HEAs yields many new and insightful results,including the inadequacy of using the valence electron count,quantification of large lattice distortion,validation of mechanical properties with experiment data,modeling porosity to reduce Young’s modulus.This work outlines a road map for the rational design of HEAs for biomedical applications.