Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, SE-10044 Stockholm, Sweden.
J Phys Condens Matter. 2010 Jul 14;22(27):275402. doi: 10.1088/0953-8984/22/27/275402. Epub 2010 Jun 17.
The polycrystalline elastic parameters of ferromagnetic Fe(1-x)M(x) (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 C(44) 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.
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）相晶态下铁（1-x）M（x）（M = Al、Si、V、Cr、Mn、Co、Ni、Rh；0 ≤ x ≤ 0.1）多晶随机合金的多晶弹性参数。除了少数例外，计算值与多晶聚集物的可用实验数据之间的一致性令人满意。这里考虑的所有添加物都降低了 bccFe 的体弹性模量（B）和泊松比（ν）。C（44）单晶弹性常数的复杂成分依赖性反映在多晶剪切模量（G）、杨氏模量（E）和德拜温度（Θ）上。所有添加物都会增加 bccFe 的多晶各向异性，Al、Si、Ni 和 Rh 产生最大的合金效应。
