Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe

IMR OpenIR

	Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe
	Wang, Guisheng; Schonecker, Stephan; Hertzman, Staffan; Hu, Qing-Miao; Johansson, Boerje; Kwon, Se Kyun; Vitos, Levente; guisheng@kth.se; stesch@kth.se
	2015
发表期刊	PHYSICAL REVIEW B
ISSN	1098-0121
卷号	91 期号:22 页码:-
摘要	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 <= x <= 0.1). We consider several physical parameters accessible from ab initio calculations and their combinations in various phenomenological models to compare the effect of Mn and Ni on the properties of Fe. Alloying is found to slightly alter the lattice parameters and produce noticeable influence on elastic moduli. Both Mn and Ni decrease the surface energy and the unstable stacking fault energy associated with the {110} surface facet and the {110}< 111 > 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}< 111 > is proposed.
部门归属	[wang, guisheng ; schonecker, stephan ; johansson, boerje ; vitos, levente] royal inst technol, dept mat sci & engn, appl mat phys, se-10044 stockholm, sweden ; [hertzman, staffan] royal inst technol, outokumpu stainless res fdn, dept mat sci & engn, se-10044 stockholm, sweden ; [hu, qing-miao] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [johansson, boerje ; vitos, levente] uppsala univ, div mat theory, dept phys & astron, se-75121 uppsala, sweden ; [kwon, se kyun] pohang univ sci & technol, grad inst ferrous technol, pohang 790784, south korea ; [vitos, levente] wigner res ctr phys, res inst solid state phys & opt, h-1525 budapest, hungary
资助者	Swedish Research Council; Swedish Foundation for Strategic Research; MoST of China [2014CB644001]; China Scholarship Council; Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT and future Planning [NRF-2014R1A2A1A12067579]; Hungarian Scientific Research Fund [OTKA84078, 109570]
收录类别	sci
语种	英语
WOS记录号	WOS:000356404800003
引用统计	被引频次：26[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74605
专题	中国科学院金属研究所
通讯作者	guisheng@kth.se; stesch@kth.se
推荐引用方式 GB/T 7714	Wang, Guisheng,Schonecker, Stephan,Hertzman, Staffan,et al. Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe[J]. PHYSICAL REVIEW B,2015,91(22):-.
APA	Wang, Guisheng.,Schonecker, Stephan.,Hertzman, Staffan.,Hu, Qing-Miao.,Johansson, Boerje.,...&stesch@kth.se.(2015).Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe.PHYSICAL REVIEW B,91(22),-.
MLA	Wang, Guisheng,et al."Ab initio prediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe".PHYSICAL REVIEW B 91.22(2015):-.