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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
Source PublicationPHYSICAL REVIEW B
ISSN1098-0121
Volume91Issue:22Pages:-
AbstractFirst-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.
description.department[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
Funding OrganizationSwedish 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]
Indexed Bysci
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/74605
Collection中国科学院金属研究所
Corresponding Authorguisheng@kth.se; stesch@kth.se
Recommended Citation
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):-.
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