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您的检索式：作者名="Rainer J.Hebert"
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| 1 | Insight into point defects and impurities in titanium from first principles显示文摘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. | Sanjeev K.Nayak Cain J.Hung Vinit Sharma S.Pamir Alpay Avinash M.Dongare William J.Brindley Rainer J.Hebert | 2018 | npj Computational Materials2018，，1： | 1 |
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