کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1814676 | 1025653 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Atomistic simulation of the point defects in B2-type MoTa alloy
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The formation and migration mechanisms of three different point defects (mono-vacancy, anti-site defect and interstitial atom) in B2-type MoTa alloy have been investigated by combining molecular dynamics (MD) simulation with modified analytic embedded-atom method (MAEAM). From minimization of the formation energy, we find that the anti-site defects MoTa and TaMo are easier to form than Mo and Ta mono-vacancies, while Mo and Ta interstitial atoms are difficult to form in the alloy. In six migration mechanisms of Mo and Ta mono-vacancies, one nearest-neighbor jump (1NNJ) is the most favorable due to its lowest activation and migration energies, but it will cause a disorder in the alloy. One next-nearest-neighbor jump (1NNNJ) and one third-nearest-neighbor jump (1TNNJ) can maintain the ordered property of the alloy but require higher activation and migration energies, so the 1NNNJ and 1TNNJ should be replaced by straight [1Â 0Â 0] six nearest-neighbor cyclic jumps (S[1Â 0Â 0]6NNCJ) or bent [1Â 0Â 0] six nearest-neighbor cyclic jumps (B[1Â 0Â 0]6NNCJ) and [1Â 1Â 0] six nearest-neighbor cyclic jumps ([1Â 1Â 0]6NNCJ), respectively. Although the migrations of Mo and Ta interstitial atoms need much lower energy than Mo and Ta mono-vacancies, they are not main migration mechanisms due to difficult to form in the alloy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 404, Issue 16, 1 August 2009, Pages 2178-2183
Journal: Physica B: Condensed Matter - Volume 404, Issue 16, 1 August 2009, Pages 2178-2183
نویسندگان
Jian-Min Zhang, Fang Wang, Ke-Wei Xu, Vincent Ji,