|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
过渡金属元素在NbCr2Laves相中晶格占位的第一性原理计算
, PP. 801-804
Keywords: 过渡金属元素,晶格占位,电子结构
Abstract:
采用全势线性缀加平面波方法和广义梯度近似对过渡金属元素V,Ti和W在C15结构的NbCr2Laves相中的晶格占位进行了研究.计算结果表明,过渡族元素V,Ti和W在NbCr2中的晶格占位不尽相同.V优先占据NbCr2中Cr的晶格位置,W占据Cr的晶格位置的倾向很弱,而Ti优先占据Nb的晶格位置;生成热计算结果表明,当V占据NbCr2中Cr的晶格位置和Ti占据Nb的晶格位置时,可以使NbCr2Laves相更加稳定.结合电子结构计算结果对上述占位特性进行了讨论.
| [1] | CChu F,Thoma D J,Mitchell T E,Sob M,Lin C L.Philos Mag,1998;77B:121
|
| [2] | BBrady M P,Liu C T,Zhu J H,Tortorelli P F,Walker L R.Scr Mater,2005;52:815
|
| [3] | LLiu C T,Zhu J H,Brady M P,McKamey C G,Pike L M.Intermetallics,2000;9-11:1119
|
| [4] | ZZhu J H,Pike L M,Liu C T,Liaw P K.Acta Mater,1999;47:2003
|
| [5] | TTakasugi T,Yoshida M,Hanada S.Acta Mater,1996;44:669
|
| [6] | MMedvedeva N I,Gornostyrev Y N,Novikov D L,Mryasov O N,Freeman A J.Acta Mater,1998;46:3433
|
| [7] | GGeng C Y,Wang C Y,Yu T. Acta Mater,2004;52:5427
|
| [8] | SSong Y,Guo Z X,Yang R.J Light Met,2002;2:115
|
| [9] | SSchwarz K,Blaha P,Madsen G K H.Comput Phys Commun,2002;147(1-2):71
|
| [10] | Thoma D J,Perepezko J H.Mater Sci Eng,1992;A156:97
|
| [11] | Hong T,Watson-Yang T J,Freeman A J,Oguchi T,Xu J H.Phys Rev,1990;41B:12462
|
| [12] | Okaniwa H,Shindo D,Yoshida M,Takasugi T.Acta Mater,1999;47:1987
|
| [13] | Chu F,Thoma D J,Kotula P G,Gerstl S,Mitchell T E,Anderson I E,Bentley J.Acta Mater,1998;46:1759
|
| [14] | Zhu J H,Pike L M,Liu C T,Liaw P K.Acta Mater,1999;47:2003
|
| [15] | Krcmar M,Fu C L.Phys Rev,2003;68B:134110
|
| [16] | Hao Y L,Yang R,Cui Y Y,Li D.Intermetallics,2000;8:633
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
