کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5441130 | 1510375 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Structural evolution in liquid calcium under pressure
ترجمه فارسی عنوان
تکامل ساختاری در کلسیم مایع تحت فشار
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
سرامیک و کامپوزیت
چکیده انگلیسی
The atomic structure evolution of liquid Ca at 3500Â K as a function of pressure up to 100Â GPa has been studied by ab initio molecular dynamics simulations. The pair correlation function, structure factor and respective peak positions reveal two crossovers at ~Â 10Â GPa and ~Â 50Â GPa in liquid Ca while the coordination number shows four pressure regions: about 0.1-5Â GPa, about 5-20Â GPa, about 20-50Â GPa and above ~Â 50Â GPa and heat capacity shows two different pressure dependences separated at about 30Â GPa, i.e., below about 30Â GPa a negative one and a positive value above about 30Â GPa. It is also observed below 10Â GPa the first nearest neighbor CaCa distance decreases more sharply as compared to above 10Â GPa, this behavior is attributed to the gradual occupation of the interstitial sites. Comparisons of the pressure-dependent bond angle distribution and bond orientation order data of liquid Ca with solid crystalline phases imply that pressure-dependent atomic structural evolution in liquid calcium is, to some extent, similar to that of solid crystalline calcium reported by Teweldeberhan and Bonev [Phys. Rev. B 78 140101(R) (2008)]. These sluggish structural crossovers that have been observed in liquid Ca under pressure will trigger more studies in other disordered systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Crystalline Solids - Volume 472, 15 September 2017, Pages 25-30
Journal: Journal of Non-Crystalline Solids - Volume 472, 15 September 2017, Pages 25-30
نویسندگان
Salman Ali Khan, X.D. Wang, Q.P. Cao, D.X. Zhang, J.Z. Jiang,