کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1808803 | 1525174 | 2015 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Short-range order in ab initio computer generated amorphous and liquid Cu-Zr alloys: A new approach
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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
Using ab initio molecular dynamics and a new approach based on the undermelt-quench method we generated amorphous and liquid samples of CuxZr100âx (x=64, 50, 36) alloys. We characterized the topology of our resulting structures by means of the pair distribution function and the bond-angle distribution; a coordination number distribution was also calculated. Our results for both amorphous and liquids agree well with experiment. Dependence of short-range order with the concentration is reported. We found that icosahedron-like geometry plays a major role whenever the alloys are Cu-rich or Zr-rich disregarding if the samples are amorphous or liquid. The validation of these results, in turn would let us calculate other properties so far disregarded in the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 475, 15 October 2015, Pages 140-147
Journal: Physica B: Condensed Matter - Volume 475, 15 October 2015, Pages 140-147
نویسندگان
Jonathan Galván-ColÃn, Ariel A. Valladares, Renela M. Valladares, Alexander Valladares,