First principles on bcc and fcc phases structure of Fe<sub>52</sub>T<sub>2</sub> (T=Cr,Mn,Co,Ni) alloys
The lattice parameter, local magnetic moment and the relative stability of ferromagnetic bcc and antiferromagnetic fcc phases structure of Fe<sub>52</sub>T<sub>2</sub>(T=Cr,Mn,Co,Ni) alloys were studied by first principles method based on density functional theory. The result...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | zho |
| Published: |
Journal of Materials Engineering
2019-03-01
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| Series: | Cailiao gongcheng |
| Subjects: | |
| Online Access: | http://jme.biam.ac.cn/CN/Y2019/V47/I3/147 |
| Summary: | The lattice parameter, local magnetic moment and the relative stability of ferromagnetic bcc and antiferromagnetic fcc phases structure of Fe<sub>52</sub>T<sub>2</sub>(T=Cr,Mn,Co,Ni) alloys were studied by first principles method based on density functional theory. The results show that the dependence of lattice parameters and bulk modulus on the d shell electron number of dopant elements cannot be simply explained by the d band filling image. This fact suggests that there is a strong magneto-structural coupling effect in FeT alloys. For FeT alloys, the ferromagnetic bcc phase is more stable compared with the fcc phase. The antiferromagnetic phase is tetragonal with <i>c</i>/<i>a</i> ratio about 1.07, and this phase structure can be a metastable state. The change of lattice structure leads to redistribution of electrons, and thus results in different magnetic order and local magnetic moment. |
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| ISSN: | 1001-4381 1001-4381 |