First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties | |
Du Xiaoming1; Liu Fenggu1; Li Jing2; Wu Erdong2 | |
通讯作者 | Du Xiaoming(du511@163.com) |
2015-06-01 | |
发表期刊 | OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS
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ISSN | 1842-6573 |
卷号 | 9期号:5-6页码:754-761 |
摘要 | Elastic and thermodynamic properties of the XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) intermetallic compounds were investigated by means of first-principles calculations within the framework of density functional theory. The single-crystal elastic constants were calculated, showing that the XAl3 intermetallic compounds are mechanically stable structure. Then the bulk modulus B, Young's modulus E, shear modulus G and Poison's ratio vwere estimated for polycrystalline Al3X from the elastic constants by the Voigt-Reuss-Hill(VRH) approximation. The ductility of XAl3 intermetallic compounds was analyzed, and FeAl3 and ZrAl3 compounds are ductile. The elastic anisotropy was also further discussed in details. Finally, thermodynamic properties such as the Debye temperatures, the specific heat for the XAl3 intermetallic compounds were estimated from elastic properties. |
关键词 | Trialuminide intennetallic compounds First-principles calculations Elastic properties Themodynamic properties |
资助者 | program for Shenyang Ligong University Key Laboratory Opening Fund in advanced materials processing technology in Liaoning Province, China |
收录类别 | SCI |
语种 | 英语 |
资助项目 | program for Shenyang Ligong University Key Laboratory Opening Fund in advanced materials processing technology in Liaoning Province, China |
WOS研究方向 | Materials Science ; Optics |
WOS类目 | Materials Science, Multidisciplinary ; Optics |
WOS记录号 | WOS:000357764900036 |
出版者 | NATL INST OPTOELECTRONICS |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://ir.imr.ac.cn/handle/321006/80922 |
通讯作者 | Du Xiaoming |
作者单位 | 1.Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China |
推荐引用方式 GB/T 7714 | Du Xiaoming,Liu Fenggu,Li Jing,et al. First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties[J]. OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS,2015,9(5-6):754-761. |
APA | Du Xiaoming,Liu Fenggu,Li Jing,&Wu Erdong.(2015).First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties.OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS,9(5-6),754-761. |
MLA | Du Xiaoming,et al."First principle calculations of XAl3 (X= Sc,Ti, Fe, Ni,Y, Zr and Ta) compounds: elastic and thermodynamic properties".OPTOELECTRONICS AND ADVANCED MATERIALS-RAPID COMMUNICATIONS 9.5-6(2015):754-761. |
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