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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 相似文献
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The formation energies and electronic structures of Ni-rich Ni-Mn-Ga alloys have been investigated by firstprinciples calculations using the pseudopotential plane wave method based on density functional theory. The results show that the alloying Ni prefers to occupy the Mn site directly in Ni9Mn3Ga4 and to occupy the Mn site and drive the displaced Mn atom to the Ga site in NigMn4Ga3, which is in accordance with the experimental result. According to the lattice constants and the density of states analyses, these site preference behaviours are closely related to the smaller lattice distortion and the lower-energy electronic structure when the excess Ni occupies the Mn site. The effect of Ni alloying on martensitic transformation is discussed and the enhancement of martensitic transformation temperature by Ni alloying is estimated by the calculated formation energy difference between austenite and martensite phases. 相似文献
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First principles study on the magnetocrystalline anisotropy of Fe-Ga magnetostrictive alloys 下载免费PDF全文
This paper investigates the electronic structure and magnetocrystalline anisotropy of Fe-Ga magnetostrictive material by means of the full potential-linearized augmented plane-wave method within the generalized gradient approximation. The 3d-orbit splitting of Fe atoms in D03, B2-like and L12 crystalline structures of Fe-Ga is calculated with consideration of the crystal field as well as the spin-orbit coupling effect. Because of the frozen orbital angular momenta of the 3d-orbit for Fe atoms in Fe-Ga magnetostrictive alloys and the spin-orbit coupling, the distribution of the electron cloud is not isotropic, which leads to the anisotropy of exchange interaction between the different atoms. A method on estimating the magnetocrystalline anisotropy of Fe-Ga alloys by means of calculating orbit-projected density of states for Fe atoms is performed. The anisotropic distribution of the electron cloud of Fe atoms in these three crystalline structures of Fe-Ga is studied based on the above method showing the highest magnetic anisotropy for B2-like structure. This qualitative method comes closer to physical reality with a vivid physical view, which can evaluate the anisotropy of electron cloud for 3d transition atoms directly. The calculated results are in good agreement with both the previous theoretical computation and the tested value on the magnetic anisotropy constant, which confirms that the electron cloud anisotropy of Fe atoms could well characterize the magnetocrystalline anisotropy of Fe-Ga magnetostrictive material. 相似文献
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采用区熔法制备了Ni50550.5Mn2424Ga25525.5取向晶体,在底部、中部和顶部各切取一块样品进行相变应变测试.在中部样品中获得了高达14%的相变应变,应变随加热冷却循环次数的增加而逐步降低,第9次和第10次相变时应变为08%.在底部和顶部样品中,降温过程的应变随温度的变化呈现先收缩后膨胀或先膨胀后收缩的现象,我们认为这是由于样品中高度择优取向的马氏体变体竞争的结果所致.
关键词:
NiMnGa
取向晶体
相变应变 相似文献
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通过区熔定向凝固法,生长出[001]易磁化方向与晶体轴向之间存在不同取向差的Fe81Ga19合金单晶体和Fe81Ga19合金多晶体.极图测试结果显示,Fe81Ga19合金单晶体的[001]方向与轴向取向差分别为12°,5°和3°.采用电阻应变片法测定相应磁致伸缩应变,与外加磁场方向平行的轴向磁致伸缩应变分别为254×10-6,271×10-6<
关键词:
磁致伸缩
81Ga19合金')" href="#">Fe81Ga19合金
晶体取向 相似文献
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