Critical assessment of Co-Cu phase diagram from first-principles calculations

Li, Changle,1992-KTH,Materialvetenskap,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden. (författare)

QC 20201215
Using first-principles alloy theory, we perform a systematic study of the Co-Cu phase diagram. Calculations are carried out for ferromagnetic and paramagnetic Co1-xCux solid solutions with face-centered-cubic (fcc) crystal structure. We find that the equilibrium volumes and magnetic states are crucial for a quantitative description of the thermodynamics of the Co-Cu system at temperatures up to 1400 K. In particular, the paramagnetic state of Cu-rich alloys with persisting local magnetic moments is shown to be responsible for the solubility of a small amount of Co in fcc Cu whereas the excess entropy in the ferromagnetic Co-rich region critically depends on the adopted lattice parameters. None of the common local or semilocal density functional theory approximations have the necessary accuracy for the lattice parameters when compared to the experimental data. The predicted ab initio Co-Cu phase diagram is in good agreement with the measurements and CALPHAD data, making it possible to gain a deep insight into the various contributions to the Gibbs free energy. The present study provides an atomic-level description of the thermodynamic quantities controlling the limited mutual solubility of Co and Cu and highlights the importance of high-temperature magnetism.

Levämäki, HenrikKTH,Materialvetenskap,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.(Swepub:kth)u1p3g1kv (författare)
Xie, RuiwenKTH,Materialvetenskap,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.(Swepub:kth)u148os8w (författare)
Tian, LiyunUppsala universitet,Materialteori (författare)
Dong, ZhihuaKTH,Materialvetenskap,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.(Swepub:kth)u1suq9iu (författare)
Li, Wei,1984-Uppsala universitet,Materialteori(Swepub:uu)weili199 (författare)
Lu, SongKTH,Egenskaper,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.(Swepub:kth)u1nmfiiw (författare)
Chen, QingThermocalc Software AB, Rasundavagen 18, SE-16967 Solna, Sweden. (författare)
Ågren, JohnKTH,Materialvetenskap,KTH Royal Inst Technol, Div Phys Met, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.(Swepub:kth)u1jrdcr4 (författare)
Vitos, LeventeUppsala universitet,KTH,Materialvetenskap,Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary.,Materialteori,KTH Royal Inst Technol, Appl Mat Phys, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, H-1525 Budapest, Hungary.(Swepub:uu)lvi21721 (författare)
KTHMaterialvetenskap (creator_code:org_t)

Ingår i:Physical Review B: American Physical Society (APS)102:182469-99502469-9969

Av författaren/redakt...: Li, Changle, 199 ...; Levämäki, Henrik; Xie, Ruiwen; Tian, Liyun; Dong, Zhihua; Li, Wei, 1984-; visa fler...; Lu, Song; Chen, Qing; Ågren, John; Vitos, Levente; visa färre...

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