کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1562647 999592 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
چکیده انگلیسی
We carry out an ab initio constant pressure molecular dynamics technique to study the pressure-induced phase transition in KCl. A phase transformation from the rocksalt structure to the CsCl type structure is successfully observed through constant pressure simulation. The rocksalt-to-CsCl phase transformation of KCl is found to proceed via a rhombohedral intermediate state. This phase transition is also analyzed from the total energy calculations. Our transition parameters and bulk properties are comparable with available experimental and theoretical data. Furthermore, we study the behavior of KCl under uniaxial stress. The uniaxial stress causes first a symmetry change to a tetragonal state with space group I4/mmm and then structural failure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 48, Issue 3, May 2010, Pages 672-676
نویسندگان
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