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

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

QC 20150225
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.

Li, XiaoqingKTH,Egenskaper(Swepub:kth)u1ycjcd5 (författare)
Schönecker, StephanKTH,Egenskaper(Swepub:kth)u1la2gl0 (författare)
Johansson, BörjeUppsala universitet,KTH,Egenskaper,Uppsala University, Uppsala, Sweden,Materialteori(Swepub:uu)borjejs (författare)
Vitos, LeventeUppsala universitet,KTH,Egenskaper,Uppsala University, Uppsala, Sweden; Wigner Research Center for Physics, Budapest, Hungary,Materialteori(Swepub:uu)lvi21721 (författare)
KTHEgenskaper (creator_code:org_t)

Av författaren/redakt...: Al-Zoubi, Noura; Li, Xiaoqing; Schönecker, Step ...; Johansson, Börje; Vitos, Levente

Om ämnet

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.