کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1811011 1025577 2012 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics of NaCl melting under pressure
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
Molecular dynamics of NaCl melting under pressure
چکیده انگلیسی

We have performed one-phase molecular dynamics (MD) simulations to investigate the melting curve of NaCl over a wide range of pressures. To ensure faithful MD simulations, two types of potentials, the shell-model (SM) and the two-body rigid-ion Born–Mayer–Huggins–Fumi–Tosi (BMHFT) potentials, are fully tested. Compared with SM potential, the MD simulation with BMHFT potential is very successful in reproducing accurately the measured volumes of NaCl. The BMHFT potential can also produce a satisfactory melting curve, consistent with both experiments and two-phase simulations. Hence we recommend that the BMHFT should be the reliable potential for simulating high-pressure properties of NaCl.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 1, 1 January 2012, Pages 60–63
نویسندگان
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