Mining of lattice distortion, strength, and intrinsic ductility of refractory high entropy alloys

作     者：Christopher Tandoc Yong-Jie Hu Liang Qi Peter K.Liaw 

作者机构：Department of Materials Science and EngineeringDrexel UniversityPhiladelphiaPA 19104USA Department of Materials Science and EngineeringUniversity of MichiganAnn ArborMI 48109USA Department of Materials Science and EngineeringUniversity of TennesseeKnoxvilleTN 37996USA 

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

年 卷 期：2023年第9卷第1期

页      面：1814-1825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）] 0701[理学-数学] 

基　　金：L.Q.acknowledge the financial support from the National Science Foundation(NSF)Award DMR-1847837 P.K.L.very much appreciates the supports from(1)the National Science Foundation(DMR-1611180,1809640,and 2226508)and(2)the US Army Research Office(W911NF-13-1-0438 and W911NF-19-2-0049) The computational support from the Drexel’s University Research Computing Facility is greatly acknowledged.A part of the calculations was also carried out using the Extreme Science and Engineering Discovery Environment(XSEDE)Stampede2 at the TACC through allocation TG-DMR190035 allocation MAT220033 from the Advanced Cyberinfrastructure Coordination Ecosystem:Services&Support(ACCESS)program which is supported by National Science Foundation Grants#2138259,#2138286,#2138307,#2137603,and#2138296. 

主　　题：alloys ductility strength 

摘      要：Severe lattice distortion is a prominent feature of high-entropy alloys(HEAs)considered a reason for many of those alloys’properties.Nevertheless,accurate characterizations of lattice distortion are still scarce to only cover a tiny fraction of HEA’s giant composition space due to the expensive experimental or computational costs.Here we present a physics-informed statistical model to efficiently produce high-throughput lattice distortion predictions for refractory non-dilute/high-entropy alloys(RHEAs)in a 10-element composition space.The model offers improved accuracy over conventional methods for fast estimates of lattice distortion by making predictions based on physical properties of interatomic bonding rather than atomic size mismatch of pure elements.The modeling of lattice distortion also implements a predictive model for yield strengths of RHEAs validated by various sets of experimental data.Combining our previous model on intrinsic ductility,a data mining design framework is demonstrated for efficient exploration of strong and ductile single-phase RHEAs.