Abstract
The atomic configurations and electronic structures of iron on CuΣ5 symmetrical tilt grain boundary (GB) have been studied based on the density functional theory. Different segregation positions of iron are considered. A weak tendency of iron segregating to GB is arrived due to the segregation energy. In addition, iron segregation shows a cohesion strengthening effect of Cu GB according to Rice–Wang model, which is mainly contributed by the charge redistribution. Finally, an enhancement of the local magnetic moment of iron in Cu GB or bulk or surface is explored due to larger atomic volume than the FCC iron crystal and the Cu atoms surrounding iron are slightly polarized by the doped iron. This study can enrich the understanding of the effects of iron on the cohesion of Cu–Fe alloy and also might supply an indirect guidance to expand the application of Cu–Fe alloy in electronic device manufacture field.
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Braspenning PJ, Zeller R, Lodder A, Dederichs PH (1984) Self-consistent cluster calculations with correct embedding for 3 d, 4 d, and some sp impurities in copper. Phys Rev B 29:703–718
Razee SSA, Prasad R, Singru RM (1997) The electronic structure, and magnetic and structural properties of Fe–Cu and Fe–Ag alloys. J Phys: Condens Matter 9:94455–94466
Wang JT, Zhou L, Kawazoe Y, Wang DS (1999) Ab initio studies on the structural and magnetic properties of FeCu superlattices. Phys Rev B 60:3025–3028
James P, Eriksson O, Johansson B, Abrikosov IA (1999) Calculated magnetic properties of binary alloys between Fe Co, Ni, and Cu. Phys Rev B 59:419–430
Monzen R, Kita K (2002) Ostwald ripening of spherical Fe particles in Cu–Fe alloys. Phil Mag Lett 82:373–382
Wada N, Takamatsu K, Takeda M, Takeguchi M, Blanchin MG (2010) The microstructure and magnetic properties of nano-scale Fe magnetic particles precipitated in a Cu–Fe alloy. Int J Mat Res 101:361–365
Bao G, Chen Y, Ma J, Fang Y, Meng L, Zhao S, Wang X, Liu J (2015) Microstructure and properties of cold drawing Cu-2.5% Fe-0.2% Cr and Cu-6% Fe alloys. J Zhejiang Univ-Sci A 16:622–629
Biselli C, Morris DG (1994) Microstructure and strength of Cu–Fe in situ composites obtained from prealloyed Cu–Fe powder. Acta metal Mater 42:163–176
Biselli C, Morris DG (1996) Microstructure and strength of Cu Fe in Situ composites after very high drawing strains. Acta Mater 44:493–504
Rawson A, Kisi E, Sugo H, Fiedler T (2014) Effective conductivity of Cu–Fe and Sn–Al miscibility gap alloys. Int J Heat Mass Transfer 77:395–405
Zhang S, Kontsevoi OY, Freeman AJ, Olson GB (2011) First principles investigation of zinc-induced embrittlement in an aluminum grain boundary. Acta Mater 59:6155–6167
Liu W, Han H, Ren C, Yin H, Zhou Y, Huai P, Xu H (2015) Effects of rare-earth on the cohesion of Ni Σ5 (012) grain boundary from first-principles calculations. Comput Mater Sci 96:374–378
Kart HH, Uludogan M, Cagin T (2009) DFT studies of sulfur induced stress corrosion cracking in nickel. Comput Mater Sci 44:1236–1242
Yamaguchi M, Shiga M, Kaburaki H (2005) Grain boundary decohesion by impurity segregation in a nickel-sulfur system. Science 307:393–397
Lu GH, Zhang Y, Deng S, Wang T, Kohyama M, Yamamoto R, Liu F, Horikawa K (2006) Origin of intergranular embrittlement of Al alloys induced by Na and Ca segregation: grain boundary weakening. Phys Rev B 73:224115
Yuasa M, Mabuchi M (2010) Effects of segregated Cu on an Fe grain boundary by first-principles tensile tests. J Phys: Condens Matter 22:505705
Yuasa M, Mabuchi M (2013) First-principles study in Fe grain boundary with Al segregation: variation in electronic structures with straining. Phil Mag 93:635–647
Rice JR, Wang JS (1989) Embrittlement of interfaces by solute segregation. Mater Sci Eng, A 107:23–40
Wu R, Freeman AJ, Olson GB (1994) First principles determination of the effects of phosphorus and boron on iron grain boundary cohesion. Science 265:376–380
Geng WT, Freeman AJ, Olson GB (2001) Influence of alloying additions on grain boundary cohesion of transition metals: first-principles determination and its phenomenological extension. Phys Rev B 63:165415
Lejček P, Šob M (2014) An analysis of segregation-induced changes in grain boundary cohesion in bcc iron. J Mater Sci 49:2477–2482. doi:10.1007/s10853-013-7943-z
Tian ZX, Yan XJ, Xiao W, Geng WT (2009) Effect of lateral contraction and magnetism on the energy release upon fracture in metals: first-principles computational tensile tests. Phys Rev B 79:144114
Liang S, Hao C, Shi Y (2015) The power of single atom catalysis. ChemCatChem 7:2559–2567
Zhang X, Guo J, Guan P, Liu C, Huang H, Xue F, Dond X, Pennycook SJ, Chisholm MF (2013) Catalytically active single-atom niobium in graphitic layers. Nat Commun 4:1924
Kronberg ML, Wilson FH (1949) Secondary recrystallization in copper. AIME Trans 185:501–514
Duscher G, Chisholm MF, Alber U (2004) Bismuth-induced embrittlement of copper grain boundaries. Nat Mater 3:621–626
Lozovoi AY, Paxton AT (2008) Boron in copper: a perfect misfit in the bulk and cohesion enhancer at a grain boundary. Phys Rev B 77:165413
Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558–561
Kresse G, Furthmuller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186
Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979
Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868
Rycroft CH, Grest GS, Landry JW, Bazant MZ (2006) Analysis of granular flow in a pebble-bed nuclear reactor. Phys Rev E 74:021306
Liu W, Ren C, Han H, Tan J, Zou Y, Zhou X, Huai P, Xu H (2014) First-principles study of the effect of phosphorus on nickel grain boundary. J Appl Phys 115:043706
Zhang S, Kontsevoi OY, Freeman AJ, Olson GB (2010) Sodium-induced embrittlement of an aluminum grain boundary. Phys Rev B 82:224107
Všianská M, Šob M (2011) The effect of segregated sp-impurities on grain-boundary and surface structure, magnetism and embrittlement in nickel. Prog Mater Sci 56:817–840
Geng WT, Freeman AJ, Wu R, Geller CB, Raynolds JE (1999) Embrittling and strengthening effects of hydrogen, boron, and phosphorus on a Σ5 nickel grain boundary. Phys Rev B 60:7149–7155
Eberhart ME, Clougherty DP, MacLaren JM (1993) A theoretical investigation of the mechanisms of fracture in metals and alloys. J Am Chem Soc 115:5762–5767
Geng WT, Freeman AJ, Wu RQ (2001) Magnetism at high-index transition-metal surfaces and the effect of metalloid impurities: Ni(210). Phys Rev B 63:064427
Čák M, Šob M, Hafner J (2008) First-principles study of magnetism at grain boundaries in iron and nickel. Phys Rev B 78:054418
Všianská M, Šob M (2011) Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel. Phys Rev B 84:014418
Rahman G, Kim IG, Bhadeshia HKDH, Freeman AJ (2010) First-principles investigation of magnetism and electronic structures of substitutional 3d transition-metal impurities in bcc Fe. Phys Rev B 81:184423
Wachowicz E, Ossowski T, Kiejna A (2010) Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions. Phys Rev B 81:094104
Zhang L, Šob M, Wu Z, Zhang Y, Lu GH (2014) Characterization of iron ferromagnetism by the local atomic volume: from three-dimensional structures to isolated atoms. J Phys: Condens Matter 26:086002
Wu R, Freeman AJ, Olson GB (1992) On the electronic basis of the phosphorus intergranular embrittlement of iron. J Mater Res 7:2403–2411
Acknowledgements
This work was supported by the National Basic Researching Program of China (Grant No. 2011CB606403), the Fundamental Research Funds for the Central Universities of China (Grant No. N140108001) and Project of Education Department of Liaoning Province (Grant No. JL201615409). Computation time was provided by Shenyang Supercomputer Center at Institute of Metals Research.
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Meng, F., Lu, X., Liu, Y. et al. First-principles study on the effect and magnetism of iron segregation in Cu grain boundary. J Mater Sci 52, 4309–4322 (2017). https://doi.org/10.1007/s10853-016-0526-z
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DOI: https://doi.org/10.1007/s10853-016-0526-z