Insight into point defects and impurities in titanium from first principles

作     者：Sanjeev K.Nayak Cain J.Hung Vinit Sharma S.Pamir Alpay Avinash M.Dongare William J.Brindley Rainer J.Hebert 

作者机构：Department of Materials Science and Engineering and Institute of Materials ScienceUniversity of ConnecticutStorrsCT 06269USA Department of PhysicsUniversity of ConnecticutStorrsCT 06269USA Pratt&WhitneyEast HartfordCT 06108USA Additive Manufacturing Innovation CenterUniversity of ConnecticutStorrsCT 06269USA Materials Science and Technology DivisionOak Ridge National LaboratoryOak RidgeTN 37831USA 

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

年 卷 期：2018年第4卷第1期

页      面：575-584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：support from Pratt and Whitney through the UConn-Pratt & Whitney Center of Excellence provided by University Information Technology Services,University of Connecticut 

主　　题：corrosion microstructure titanium 

摘      要：Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength,density,and corrosion resistance.Decades of mostly experimental research has led to a large body of knowledge of the processingmicrostructure-properties linkages.But much of the existing understanding of point defects that play a significant role in the mechanical properties of titanium is based on semi-empirical rules.In this work,we present the results of a detailed self-consistent first-principles study that was developed to determine formation energies of intrinsic point defects including vacancies,selfinterstitials,and extrinsic point defects,such as,interstitial and substitutional impurities/dopants.We find that most elements,regardless of size,prefer substitutional positions,but highly electronegative elements,such as C,N,O,F,S,and Cl,some of which are common impurities in Ti,occupy interstitial positions.