کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1564086 | 999632 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation and chemical bonding analysis of MgB2C2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
سایر رشته های مهندسی
مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Molecular dynamics simulation and chemical bonding analysis of MgB2C2 Molecular dynamics simulation and chemical bonding analysis of MgB2C2](/preview/png/1564086.png)
چکیده انگلیسی
The possible superconducting material MgB2C2 is studied by means of the Projector Augmented Plane wave method. The experimental lattice parameters and internal coordinates are reproduced with accuracy by means of a molecular dynamics calculation. A chemical bonding analysis is performed and it is found that the charge transfer from the Mg atoms to the BC network is not complete, meaning that a significant part of covalent bonding is present in this bond. In addition, a crystal orbital overlap population calculation reveals the degree of covalent bonding between atoms. This analysis is of particular importance and helps improve our general understanding of the superconductivity in these type of materials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 37, Issue 3, September 2006, Pages 220–225
Journal: Computational Materials Science - Volume 37, Issue 3, September 2006, Pages 220–225
نویسندگان
S. Lebègue, B. Arnaud, M. Alouani,