CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect
Han, H; Wickramaratne, D; Huang, Q; Dai, JX; Li, TW; Wang, H; Zhang, W; Huai, P; Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.; Wang, H (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471003, Peoples R China.
2016
Source PublicationRSC ADVANCES
ISSN2046-2069
Volume6Issue:87Pages:84262-84268
Subtype期刊论文
AbstractOur first-principles calculations indicate the defective properties of Cr2AlC are very different from the commonly studied Ti-based MAX phases. Al vacancies are predicted to have high formation energies while Cr vacancies have low formation energies in Cr2AlC. Compared with previously reported results of MAX phases, the formation energy of the anion antisite defect pair in Cr2AlC is the lowest (similar to 1.9 eV), predicting a good irradiation-resistance property. The reduction in the formation energy of the Cr-Al antisite defect is attributed to the magnetic ordering and strong correlation effect of Cr atoms. Analysis suggests that the majority spin state of the dz(2) orbital of Cr is lowered in energy while the minority spin states become empty, which makes the Cr more ionic in character.
DOI10.1039/c6ra15366f
Indexed BySCI
Language英语
WOS IDWOS:000384129300090
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/26403
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorZhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.; Wang, H (reprint author), Henan Univ Sci & Technol, Sch Phys & Engn, Luoyang 471003, Peoples R China.
Recommended Citation
GB/T 7714
Han, H,Wickramaratne, D,Huang, Q,et al. A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect[J]. RSC ADVANCES,2016,6(87):84262-84268.
APA Han, H.,Wickramaratne, D.,Huang, Q.,Dai, JX.,Li, TW.,...&Wang, H .(2016).A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect.RSC ADVANCES,6(87),84262-84268.
MLA Han, H,et al."A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect".RSC ADVANCES 6.87(2016):84262-84268.
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