Ab initio prediction of the mechanical properties of alloys : The case of Ni/Mn-doped ferromagnetic Fe
Ab initio prediction of the mechanical properties of alloys : The case of Ni/Mn-doped ferromagnetic Fe
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DOI：
10.1103/physrevb.91.224203
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发表时间：
2015-05
影响因子：
3.7
通讯作者：
Guisheng Wang;S. Schonecker;S. Hertzman;Q. Hu;B. Johansson;S. Kwon;L. Vitos
中科院分区：
文献类型：
--
作者：
Guisheng Wang;S. Schonecker;S. Hertzman;Q. Hu;B. Johansson;S. Kwon;L. Vitos
采用第一性原理合金理论，结合精确Muffin-tin轨道方法和相干势近似，研究了铁磁体心立方（bcc）Fe 1-xMx合金（M = Mn或Ni，0滑移系）的力学性质.发现镍比锰对平面缺陷能量产生更大的影响。Rice和Pugh的半经验延展性准则一致地预测Ni增强Fe的延展性，但在Mn掺杂的情况下给出矛盾的结果。讨论了这两个判据之间的差异的根源，并提出了一种基于理论解理强度和单晶剪切模量G{110}的韧脆行为的替代度量。
First-principles alloy theory, formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation, is used to study the mechanical properties of ferromagnetic body-centered cubic (bcc) Fe1-xMx alloys (M = Mn or Ni, 0 slip system, respectively. Nickel is found to produce larger effect on the planar fault energies than Mn. The semiempirical ductility criteria by Rice and Pugh consistently predict that Ni enhances the ductility of Fe but give contradictory results in the case of Mn doping. The origin of the discrepancy between the two criteria is discussed and an alternative measure of the ductile-brittle behavior based on the theoretical cleavage strength and single-crystal shear modulus G{110} is proposed.