کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5458443 | 1516174 | 2017 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Pressure-induced phase transformations in Mg3P2 from first-principles calculations
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The phase behavior of Mg3P2 was investigated at increasing pressure from ambient to 100Â GPa using first-principles calculations. It transformed first from anti-C (Ia-3) to anti-A (P-3m1) at 2.5Â GPa, and then to antipost-perovskite (P63/mmc) at 35Â GPa. Remarkably, we found a new low-enthalpy structure with space group C2/c to be favored above 65Â GPa. The electronic calculations predict Mg3P2 to be initially a semiconductor, but to become a metal at 35Â GPa in the P63/mmc structure, and remain so in the new C2/c structure at 65Â GPa. Phonon dispersions demonstrate that the four phases are dynamically stable in their respective low-enthalpy pressure ranges. Charge transfers in the phases are also calculated and discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 720, 5 October 2017, Pages 207-211
Journal: Journal of Alloys and Compounds - Volume 720, 5 October 2017, Pages 207-211
نویسندگان
Binbin Liu, Jian Hao, Xiao Tang, Yinwei Li,