立方结构Fe基磁性材料弹性系数第一性原理计算

通过赝势平面波法(CASTEP)及全电势线性缀加平面波法(FLAPW)，以bcc-Fe为对象，研究第一性原理计算立方结构Fe基磁性材料弹性系数的方法，分析影响计算立方结构Fe基磁性材料弹性系数准确度的各项因素. 结果表明，在第一性原理弹性系数计算中，晶格常数是决定弹性系数计算准确度的关键因素；势函数的选择也会影响计算准确度. 使用全电势基矢的FLAPW法可以得到更为精准的弹性系数计算结果. 计算得到bcc-Fe的弹性系数C₁₁，C₁₂，C₄₄分别为246 GPa，121 GPa，113 GPa，与实验值基本一致. 利用本方法，计算了新型Fe-Ga磁致伸缩材料的弹性系数C₁₁，C₁₂，C₄₄分别为207 GPa，166 GPa及108 GPa. 关键词： 弹性系数 磁致伸缩材料 赝势平面波法 全电势线性缀加平面波法     

A method based on magnetic moment measurement to identify the structural transition of quenched Fe1 -xGax (x = 0.15ben 0.30) alloys

A method based on the measurement of Fe average atomic magnetic moment to identify the structural transition caused by the increase of Ga content in quenched Fe_{1 - x}Ga_x alloys (0.15 ≤ x ≤ 0.30) is proposed. The quenched Fe_{1 - x}Ga_x alloys show a change of the Fe average atomic magnetic moment from 2.25 μ_B to 1.78 μ_B and then to 1.58 μ_B, which corresponds to the structural transition from A2 to D0₃ and then to B2. The relationship between the structure and the magnetostriction is clarified, and the maximum magnetostriction appears in the A2 phase. The variation tendency of the magnetostriction is well characterized, which also reflects the structural transition.     

A method based on magnetic moment measurement to identify the structural transition of quenched Fe1-xGax（x=0.15-0.30） alloys

A method based on the measurement of Fe average atomic magnetic moment to identify the structural transition caused by the increase of Ga content in quenched Fe 1-x Ga x alloys (0.15 ≤ x ≤ 0.30) is proposed.The quenched Fe 1-x Ga x alloys show a change of the Fe average atomic magnetic moment from 2.25μ B to 1.78μ B and then to 1.58μ B,which corresponds to the structural transition from A2 to D0 3 and then to B2.The relationship between the structure and the magnetostriction is clarified,and the maximum magnetostriction appears in the A2 phase.The variation tendency of the magnetostriction is well characterized,which also reflects the structural transition.