Cu-Ni-Sn系合金调幅分解的第一性原理计算
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摘要
通过第一性原理计算了不同成分的Cu-Ni-Sn固溶体的晶格常数、形成能与分解能。结果表明,Ni含量对Sn的调幅分解影响较大,Ni含量低于20%时,Sn的调幅分离能随着Ni含量的增加而升高,Ni含量为20%的Cu-Ni-Sn固溶体具有最强的分解趋势。当Ni含量高于20%,Sn的调幅分离能急剧降低,固溶体能稳定形成,不发生调幅分解。Ni的调幅分解趋势比Sn的调幅分解趋势强很多,且受Sn含量的影响很小。Sn的调幅分解过程中固溶体的体积应变小,而Ni在调幅过程中,固溶体体积增大。
Based first principle,the lattice constants,formation energy and demixing energy of Cu-Ni-Sn solid solution with different components were calculated.The results reveal that the Ni content has a great influence on the spinodal decomposition of Sn.When the Ni content is less than 20%,the demixing energy of Sn is increased with the increase of Ni content,and Cu-Ni-Sn solid solution with 20%Ni presents the strongest trend of spinodal decomposition.When the Ni content is more than 20%,the demixing energy of Sn is reduced sharply,and the solid solution with different Sn content can be formed stably and absence of spinodal decomposition occurrs.The spinodal decomposition trend of Ni is much stronger than that of Sn and little influenced by Sn content.The volume strain of the solid solution is decreased during the spinodal decomposition of Sn,while the volume of solid solution is increased during the spinodal decomposition of Ni.
Based first principle,the lattice constants,formation energy and demixing energy of Cu-Ni-Sn solid solution with different components were calculated.The results reveal that the Ni content has a great influence on the spinodal decomposition of Sn.When the Ni content is less than 20%,the demixing energy of Sn is increased with the increase of Ni content,and Cu-Ni-Sn solid solution with 20%Ni presents the strongest trend of spinodal decomposition.When the Ni content is more than 20%,the demixing energy of Sn is reduced sharply,and the solid solution with different Sn content can be formed stably and absence of spinodal decomposition occurrs.The spinodal decomposition trend of Ni is much stronger than that of Sn and little influenced by Sn content.The volume strain of the solid solution is decreased during the spinodal decomposition of Sn,while the volume of solid solution is increased during the spinodal decomposition of Ni.
引文
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[12]陶辉锦,周珊,刘宇,等.D019-Ti3Al中点缺陷浓度与相互作用的第一性原理研究[J].金属学报,2017,53(6):751-759.
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[14]王娟,侯华,赵宇宏,等.压力下Ni-Sn化合物力学性能和电子结构的第一性原理[J].特种铸造及有色合金,2017,37(2):208-213.
[15]高巍,谢飞.第一性原理计算fcc-Cr1-xSixN的调幅分解[J].河北大学学报(自然科学版),2010,30(5):508-511.
[16]牛建钢,丁振君,高巍,等.第一性原理计算fcc-Nb1-xSixN的调幅分解[J].材料导报,2010,24(7):78-80.
[2]SCHWARTZ L H,HAMAJAN S,PLEWES J T.Spinodal decomposition in a Cu-9Ni-6Sn alloy[J].Acta Metallurgica,1974,22(5):601-609.
[3]江伯鸿.Spinodal分解合金及其应用[J].仪表材料,1988,19(3):165-171.
[4]张美华,魏庆,江伯鸿,等.Cu-Ni-Sn系合金Spinodal分解热力学[J].上海金属(有色分册),1990,11(6):8-13.
[5]江伯鸿,张美华,魏庆,等.三元系调幅分解的热力学判据[J].金属学报,1990,26(5):303-309.
[6]张美华,江伯鸿,徐祖耀.Cu-15Ni-8Sn合金Spinodal分解动力学及Nb的影响[J].材料科学进展,1991,5(2):106-112.
[7]MASAMICHI M,YOSHIKIYO O.Precipitation in a Cu-20Ni-8Sn alloy and the phase diagram of the Cu-Ni rich Cu-Ni-Sn system[J].Journal of the Japan Institute of Metals,1983,25(4):593-602.
[8]KRATOCHVIL P,MENCL J,PESICKA J,et al.The structure and low-temperature strength of the age hardened Cu-Ni-Sn alloys[J].Acta Metall.,1984,32(2):1 493-1 497.
[9]GUPTA K P.An expanded Cu-Ni-Sn system(copper-nickel-tin)[J].Journal of Phase Equilibria,2000,21(6):479-484.
[10]BOULECHFAR R,MERADJI H,GHEMID S,et al.First principle calculations of structural,electronic and thermodynamic properties of Al3(TixV1-x)alloy in D022and L12structures[J].Solid State Sciences,2013,16(12):1-5.
[11]ZHANG C S,YAN M F,YOU Y,et al.Stability and properties of alloyedε-(Fe1-xMx)3N nitrides(M=Cr,Ni,Mo,V,Co,Nb,Mn,Ti and Cu):A first-principles calculations[J].Journal of Alloys and Compounds,2014,615(4):854-862.
[12]陶辉锦,周珊,刘宇,等.D019-Ti3Al中点缺陷浓度与相互作用的第一性原理研究[J].金属学报,2017,53(6):751-759.
[13]TAN D,DAI M J,FU W B.Virtual crystal approximation of PdRu-Zr system[J].Rare Metal Materials and Engineering,2015,44(12):2 976-2 981.
[14]王娟,侯华,赵宇宏,等.压力下Ni-Sn化合物力学性能和电子结构的第一性原理[J].特种铸造及有色合金,2017,37(2):208-213.
[15]高巍,谢飞.第一性原理计算fcc-Cr1-xSixN的调幅分解[J].河北大学学报(自然科学版),2010,30(5):508-511.
[16]牛建钢,丁振君,高巍,等.第一性原理计算fcc-Nb1-xSixN的调幅分解[J].材料导报,2010,24(7):78-80.