Theoretical elastic moduli of ferromagnetic bcc Fe alloys
Theoretical elastic moduli of ferromagnetic bcc Fe alloys
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DOI：
10.1088/0953-8984/22/27/275402
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发表时间：
2010-07
期刊：
影响因子：
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通讯作者：
Hualei Zhang;M. Punkkinen;B. Johansson;L. Vitos
中科院分区：
文献类型：
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作者：
Hualei Zhang;M. Punkkinen;B. Johansson;L. Vitos
采用第一性原理合金理论结合统计平均方法计算了体心立方（bcc）相铁磁Fe 1 − xMx（M = Al，Si，V，Cr，Mn，Co，Ni，Rh; 0 ≤ x ≤ 0.1）无规合金的多晶弹性参数.除了少数例外，多晶聚集体的计算值和实验数据之间的一致性是令人满意的。本文所考虑的所有添加剂都降低了bcc Fe的体积模量（B）和泊松比（ν）。C44单晶弹性常数的复杂组成依赖性反映在多晶剪切模量（G）、杨氏模量（E）和德拜温度（Θ）中。体心立方铁的多晶各向异性增加所有添加剂，和Al，Si，Ni，和Rh产生最大的合金化效果。
The polycrystalline elastic parameters of ferromagnetic Fe1 − xMx (M = Al, Si, V, Cr, Mn, Co, Ni, Rh; 0 ≤ x ≤ 0.1) random alloys in the body centered cubic (bcc) crystallographic phase have been calculated using first-principles alloy theory in combination with statistical averaging methods. With a few exceptions, the agreement between the calculated and the available experimental data for the polycrystalline aggregates is satisfactory. All additions considered here decrease the bulk modulus (B) and Poisson’s ratio (ν) of bcc Fe. The complex composition dependence of the C44 single-crystal elastic constant is reflected in the polycrystalline shear modulus (G), Young’s modulus (E), and Debye temperature (Θ). The polycrystalline anisotropy of bcc Fe is increased by all additions, and Al, Si, Ni, and Rh yield the largest alloying effects.