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 processing-microstructure-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, self-interstitials, 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.

钛合金由于强度，密度和耐腐蚀性的独特结合而在航空航天和生物医学行业中得到广泛使用。几十年来的大部分实验研究都导致了对加工-微结构-性能联系的大量了解。但是，对于点缺陷在钛的机械性能中起重要作用的许多现有理解都是基于半经验法则。在这项工作中，我们介绍了详细的自洽第一性原理研究的结果，该研究旨在确定本征点缺陷（包括空位，自填隙和非本征点缺陷，例如填隙和替代杂质/掺杂剂）的形成能。我们发现大多数元素，无论大小如何，都更喜欢替换位置，