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首页> 外文期刊>Materials Science and Engineering >Electronic structure of B2-type Ti-(50 - x)Ni-xFe and Ti-(50 - x)Pd-xFe alloys exhibiting incommensurate diffuse scattering
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Electronic structure of B2-type Ti-(50 - x)Ni-xFe and Ti-(50 - x)Pd-xFe alloys exhibiting incommensurate diffuse scattering

机译:B2型Ti-(50-x)Ni-xFe和Ti-(50-x)Pd-xFe合金的电子结构表现出不均匀的散射

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摘要

We have calculated the electronic structure of B2-type Ti-(50 - x)Ni-xFe (0 ≤ x ≤ 28 at.%) and Ti-(50 - x)Pd-xFe (0 ≤ x ≤ 22 at.%) alloys in order to understand the origin of diffuse scattering appearing in these systems, and the stability of the B2-type structure. For both systems, the Fermi surface of each alloy shows nesting with a sharp peak in the generalized susceptibility x(q) at a nesting vector of q_n = [ζ_nζ_n 0]2π/a. The value of ζ_n of the peak position decreases linearly as the Fe content increases. In addition, the peak of x(q) decreases as the Fe content increases except for Ti-(50 - x)Ni-xFe with x ≤ 4 at.%. These results suggest that the position of diffuse scattering shifts towards its nearest fundamental reflection of the B2-phase as the Fe content increases and that the stability of the B2-phase increases with increasing Fe content. These suggestions are in good agreement with experimental results reported until now.
机译:我们已经计算出B2型Ti-(50-x)Ni-xFe(0≤x≤28 at。%)和Ti-(50-x)Pd-xFe(0≤x≤22 at。%)的电子结构)合金,以了解在这些系统中出现的弥散散射的起源以及B2型结构的稳定性。对于这两个系统,每种合金的费米表面在q_n = [ζ_nζ_n0]2π/ a的嵌套向量处的广义磁化率x(q)中均显示一个尖峰。峰位置的ζ_n的值随着Fe含量的增加而线性降低。另外,x(q)的峰随着Fe含量的增加而降低,除了x≤4at。%的Ti-(50-x)Ni-xFe之外。这些结果表明,随着Fe含量的增加,扩散散射的位置向B2相的最近的基本反射方向移动,并且随着Fe含量的增加,B2相的稳定性增加。这些建议与迄今为止报道的实验结果非常吻合。

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