【摘 要】
：
Solute atoms such as Fe,Co,and Ni diffuse abnormally fast in α-Ti,which influences significantly themechanical properties of the titanium alloys.Various mechan
【机 构】
：
ShenyangNationalLaboratoryforMaterialsScience,InstituteofMetalResearch,ChineseAcademyofSciences,72We
【出 处】
：
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
论文部分内容阅读
Solute atoms such as Fe,Co,and Ni diffuse abnormally fast in α-Ti,which influences significantly themechanical properties of the titanium alloys.Various mechanisms (e.g.,the interstitial diffusion mechanismand solute-vacancy complex mechanism) have been proposed to account for the fast diffusion ofthese solutes in α-Ti.To elucidate such diffusion mechanism,a first-principles method is employed tocalculate the formation energies,migration energy barriers,and solute-vacancy binding energies of thesubstitutional and interstitial solute atoms including Al,Si,Sn,V,Mn,Fe,Co,Ni,and Cu in α-Ti.
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