First-principles study on the effect and magnetism of iron segregation in Cu grain boundary
Source abstract
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.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Microstructure and mechanical properties · Copper Interconnects and Reliability · Magnetic properties of thin films
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (44)
Show source-provided references
1. 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 29:703–71810.1103/PhysRevB.29.703 ↗
2. 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
3. Wang JT, Zhou L, Kawazoe Y, Wang DS (1999) Ab initio studies on the structural and magnetic properties of FeCu superlattices. Phys Rev B 60:3025–302810.1103/PhysRevB.60.3025 ↗
4. James P, Eriksson O, Johansson B, Abrikosov IA (1999) Calculated magnetic properties of binary alloys between Fe Co, Ni, and Cu. Phys Rev B 59:419–43010.1103/PhysRevB.59.419 ↗
5. Monzen R, Kita K (2002) Ostwald ripening of spherical Fe particles in Cu–Fe alloys. Phil Mag Lett 82:373–38210.1080/09500830210137399 ↗
6. 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 101:361–36510.3139/146.110288 ↗
7. 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 16:622–62910.1631/jzus.A1400285 ↗
8. Biselli C, Morris DG (1994) Microstructure and strength of Cu–Fe in situ composites obtained from prealloyed Cu–Fe powder. Acta metal Mater 42:163–17610.1016/0956-7151(94)90059-0 ↗
9. Biselli C, Morris DG (1996) Microstructure and strength of Cu Fe in Situ composites after very high drawing strains. Acta Mater 44:493–50410.1016/1359-6454(95)00212-X ↗
10. 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 77:395–40510.1016/j.ijheatmasstransfer.2014.05.024 ↗
11. Zhang S, Kontsevoi OY, Freeman AJ, Olson GB (2011) First principles investigation of zinc-induced embrittlement in an aluminum grain boundary. Acta Mater 59:6155–616710.1016/j.actamat.2011.06.028 ↗
12. 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 96:374–37810.1016/j.commatsci.2014.09.035 ↗
13. Kart HH, Uludogan M, Cagin T (2009) DFT studies of sulfur induced stress corrosion cracking in nickel. Comput Mater Sci 44:1236–124210.1016/j.commatsci.2008.08.007 ↗
14. Yamaguchi M, Shiga M, Kaburaki H (2005) Grain boundary decohesion by impurity segregation in a nickel-sulfur system. Science 307:393–39710.1126/science.1104624 ↗
15. 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 73:22411510.1103/PhysRevB.73.224115 ↗
16. 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
17. Yuasa M, Mabuchi M (2013) First-principles study in Fe grain boundary with Al segregation: variation in electronic structures with straining. Phil Mag 93:635–64710.1080/14786435.2012.726749 ↗
18. Rice JR, Wang JS (1989) Embrittlement of interfaces by solute segregation. Mater Sci Eng, A 107:23–4010.1016/0921-5093(89)90372-9 ↗
19. Wu R, Freeman AJ, Olson GB (1994) First principles determination of the effects of phosphorus and boron on iron grain boundary cohesion. Science 265:376–38010.1126/science.265.5170.376 ↗
20. 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 63:16541510.1103/PhysRevB.63.165415 ↗
21. 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-z10.1007/s10853-013-7943-z ↗
22. 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 79:14411410.1103/PhysRevB.79.144114 ↗
23. Liang S, Hao C, Shi Y (2015) The power of single atom catalysis. ChemCatChem 7:2559–256710.1002/cctc.201500363 ↗
24. 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 4:192410.1038/ncomms2929 ↗
25. Kronberg ML, Wilson FH (1949) Secondary recrystallization in copper. AIME Trans 185:501–514
26. Duscher G, Chisholm MF, Alber U (2004) Bismuth-induced embrittlement of copper grain boundaries. Nat Mater 3:621–62610.1038/nmat1191 ↗
27. Lozovoi AY, Paxton AT (2008) Boron in copper: a perfect misfit in the bulk and cohesion enhancer at a grain boundary. Phys Rev B 77:16541310.1103/PhysRevB.77.165413 ↗
28. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:558–56110.1103/PhysRevB.47.558 ↗
29. Kresse G, Furthmuller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–1118610.1103/PhysRevB.54.11169 ↗
30. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–1797910.1103/PhysRevB.50.17953 ↗
31. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–386810.1103/PhysRevLett.77.3865 ↗
32. Rycroft CH, Grest GS, Landry JW, Bazant MZ (2006) Analysis of granular flow in a pebble-bed nuclear reactor. Phys Rev E 74:02130610.1103/PhysRevE.74.021306 ↗
33. 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 115:04370610.1063/1.4863181 ↗
34. Zhang S, Kontsevoi OY, Freeman AJ, Olson GB (2010) Sodium-induced embrittlement of an aluminum grain boundary. Phys Rev B 82:22410710.1103/PhysRevB.82.224107 ↗
35. 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 56:817–84010.1016/j.pmatsci.2011.01.008 ↗
36. 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 60:7149–715510.1103/PhysRevB.60.7149 ↗
37. Eberhart ME, Clougherty DP, MacLaren JM (1993) A theoretical investigation of the mechanisms of fracture in metals and alloys. J Am Chem Soc 115:5762–576710.1021/ja00066a048 ↗
38. 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 63:06442710.1103/PhysRevB.63.064427 ↗
39. Čák M, Šob M, Hafner J (2008) First-principles study of magnetism at grain boundaries in iron and nickel. Phys Rev B 78:05441810.1103/PhysRevB.78.054418 ↗
40. Všianská M, Šob M (2011) Magnetically dead layers at sp-impurity-decorated grain boundaries and surfaces in nickel. Phys Rev B 84:01441810.1103/PhysRevB.84.014418 ↗
41. 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 81:18442310.1103/PhysRevB.81.184423 ↗
42. Wachowicz E, Ossowski T, Kiejna A (2010) Cohesive and magnetic properties of grain boundaries in bcc Fe with Cr additions. Phys Rev B 81:09410410.1103/PhysRevB.81.094104 ↗
43. 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
44. Wu R, Freeman AJ, Olson GB (1992) On the electronic basis of the phosphorus intergranular embrittlement of iron. J Mater Res 7:2403–241110.1557/JMR.1992.2403 ↗