کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1563170 | 999605 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Rare earth elements in α-Ti: A first-principles investigation
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موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The interaction energies between substitutional rare earth (RE) atoms, between RE and interstitial C, N, O, H atoms, as well as between RE and vacancies in α-Ti are calculated via first-principles density-functional theory with projector augmented-wave (PAW) pseudopotentials. The results show that the RE–vacancy and RE–RE interactions are attractive due to the weaker RE–Ti bond than the host Ti–Ti bond. All of the RE atoms investigated in this paper are repulsive to C and N, but attractive to H. RE–O interactions are repulsive for the light RE atoms, though the interactions are very weak for the heavy RE atoms. The mechanism underlying the interactions and their possible influence on the properties of Ti alloys are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 46, Issue 4, October 2009, Pages 1187–1191
Journal: Computational Materials Science - Volume 46, Issue 4, October 2009, Pages 1187–1191
نویسندگان
Song Lu, Qing-Miao Hu, Rui Yang, Börje Johansson, Levente Vitos,