کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1636359 | 1516978 | 2013 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First principles study of structural, electronic and mechanical properties of transition metal hydrides (TMH, TM=Mo, Tc, Ru)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: First principles study of structural, electronic and mechanical properties of transition metal hydrides (TMH, TM=Mo, Tc, Ru) First principles study of structural, electronic and mechanical properties of transition metal hydrides (TMH, TM=Mo, Tc, Ru)](/preview/png/1636359.png)
چکیده انگلیسی
The structural, electronic and mechanical properties of transition metal hydrides (TMH, TM=Mo, Tc, Ru) are investigated by means of first principles calculation based on density functional theory with generalized gradient approximation. Among the five crystallographic structures that have been investigated, the cubic phase is found to be more stable than the hexagonal ones. A structural phase transition from ZB to WC in MoH, NaCl to NiAs in TcH and NaCl to ZB to NiAs in RuH is also predicted under high pressure. The calculated elastic constants indicate that all the three hydrides are mechanically stable at ambient pressure.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Transactions of Nonferrous Metals Society of China - Volume 23, Issue 9, September 2013, Pages 2700-2707
Journal: Transactions of Nonferrous Metals Society of China - Volume 23, Issue 9, September 2013, Pages 2700-2707
نویسندگان
G. SUDHA PRIYANGA, A.T. ASVINI MEENAATCI, R. RAJESWARA PALANICHAMY, K. IYAKUTTI,