Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study

被引：7
作者：
Al-Zoubi, Noura [1 ]
Li, Xiaoqing [2 ]
Schonecker, Stephan [2 ]
Johansson, Borje [2 ,3 ]
Vitos, Levente [2 ,3 ,4 ]
机构：
[1] Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan
[2] Royal Inst Technol, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden
[3] Uppsala Univ, Dept Phys & Mat Sci, Div Mat Theory, SE-75120 Uppsala, Sweden
[4] Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary
来源：
PHYSICA SCRIPTA | 2014年 / 89卷 / 12期
基金：
瑞典研究理事会; 匈牙利科学研究基金会;
关键词：
austenitic stainless steel; bain path; bulk properties; POTENTIAL MODEL; APPROXIMATION;
D O I：
10.1088/0031-8949/89/12/125702
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We investigate the effect of manganese on lattice stability and magnetic moments of paramagnetic Fe-Cr-Mn steel alloys along the Bain path connecting the body-centered cubic (bcc) and face-centered cubic (fcc) structures. The calculations are carried out using the ab initio exact muffin-tin orbital method, in combination with the coherent potential approximation, and the paramagnetic phase is modeled by the disordered local magnetic moment scheme. For all Fe-Cr-Mn alloys considered here, the local magnetic moments on Fe atoms have the minimum values for the fcc structure and the maximum values for the bcc structure, whereas the local magnetic moments on Mn have almost the same value along the constant-volume Bain path. Our results show that Mn addition to paramagnetic Fe-Cr solid solution stabilizes the bcc structure. However, when considering the paramagnetic fcc phase relative to the ferromagnetic bcc ground state, then Mn turns out to be a clear fcc stabilizer, in line with observations.
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页数：5
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