کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5461133 1516184 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structural phase transitions in Li2S, Na2S and K2S under compression
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
Structural phase transitions in Li2S, Na2S and K2S under compression
چکیده انگلیسی
First-principles crystal structural searches were carried out for Li2S, Na2S and K2S under compression. Below 50 GPa, they follow same sequence of structural phase transitions, namely, anti-fluorite → anti-cotunnite → Ni2In-type phase. At above 50 GPa, they follow different phase transition sequences and in this pressure region several structural phase transitions are proposed. Calculated electronic density of state functions predicts metallization of Li2S and K2S at 225 and 175 GPa, respectively. Surprisingly, Na2S does not metalize even up to 300 GPa. Calculated structural parameters, equation-of-states and Raman data are in good agreement with the experimental results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 710, 5 July 2017, Pages 460-467
نویسندگان
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