A2BTi型磁性功能合金相稳定性、磁性与力学性能的第一性原理计算和实验研究
Phase Stability, Magnetism, and Mechanical Properties of A2BTi: First-Principles Calculations and Experimental Studies
A2BTi型磁性功能合金相稳定性、磁性与力学性能的第一性原理计算和实验研究 |
| 杨谨菡, 闫海乐, 刘昊轩, 赵莹, 杨一俏, 赵骧, 左良 |
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Phase Stability, Magnetism, and Mechanical Properties of A2BTi: First-Principles Calculations and Experimental Studies |
| YANG Jinhan, YAN Haile, LIU Haoxuan, ZHAO Ying, YANG Yiqiao, ZHAO Xiang, ZUO Liang |
| 图1 Co2BTi (B = Mn、Fe和Ni)、Fe2BTi (B = Mn、Co和Ni)和Ni2BTi (B = Mn、Co和Fe)合金晶格总能量随着晶格四方畸变度c / a的变化曲线 |
| Fig.1 Evolutions of total energy for Co2BTi (B = Mn, Fe, Ni) (a), Fe2BTi (B = Mn, Co, Ni) (b), and Ni2BTi (B = Mn, Co, Fe) (c) plotted as a function of tetragonal ratio c / a (a, c are lattice constants. For comparison, the total energies of the L21 structure for all systems are normalized to 0. The structures with c / a = 1.0 and c / a = 1.414 indicate the L21 (ordered bcc structure) and the ordered fcc structure, respectively. eV/f.u. means eV per formular unit. The arrows in Figs.1a and b indicate the c / a ratio of the tetragonal Ni2MnTi and Fe2NiTi lattices with the minimum total energy, respectively) |
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