微观相场法反演Ni_(0.75)Al_xV_(0.25-x)合金的原子间相互作用势
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摘要
采用微观相场法,利用Khachaturyan所给原子间相互作用势与长程序参数关系方程,计算出Ni_(0.75)Al_xV_(0.25-x)合金L1_0、L1_2和DO_(22)相第一近邻原子间相互作用势,并用计算的原子间相互作用势模拟了Ni_(0.75)Al_xV_(0.25-x)合金沉淀过程以及最终形貌。计算结果表明,L1_0、L1_2和DO_(22)相第一近邻原子间相互作用势随温度增大而增大,随浓度增大而增大,且计算得到的随温度和浓度变化的原子间相互作用势与之前的实验值符合较好。计算的原子间相互作用势的模拟结果能依次得到预析出相L1_0、稳定相L1_2和第二相DO_(22),且合金沉淀形貌与实验结果吻合。相场法反演原子间相互作用势,拓宽了相场法在合金设计中的应用范围。
The first nearest neighbor interatomic potentials of Ni_(0.75)Al_xV_(0.25-x) alloy’s for L1_0,L1_2 and DO_(22) phases were calculated out according to the formula which were referenced on the relation equation between interatomic potentials and long range order parameters by Khachaturyan.Then we simulated the precipitation process and the final morphology of Ni_(0.75)Al_xV_(0.25-x) alloy using the calculated potentials based on the Microscopic Phase-field method.The results show that the interatomic potentials of L1_0,L1_2 and DO_(22) phases will increase while the temperatures or the atom’s concentration rise.And the interatomic potentials,which change with the temperature and the concentration,match well with the earlier values.The simulation results can obtain the pre-precipitation phase L1_0,the stable phase L1_2 and the second phase DO_(22).And the alloy precipitation morphology is found to be in agreement with the experimental result.The inversion of interatomic potentials by the phase field method expands the application of the phase field method in the alloy design.
The first nearest neighbor interatomic potentials of Ni_(0.75)Al_xV_(0.25-x) alloy’s for L1_0,L1_2 and DO_(22) phases were calculated out according to the formula which were referenced on the relation equation between interatomic potentials and long range order parameters by Khachaturyan.Then we simulated the precipitation process and the final morphology of Ni_(0.75)Al_xV_(0.25-x) alloy using the calculated potentials based on the Microscopic Phase-field method.The results show that the interatomic potentials of L1_0,L1_2 and DO_(22) phases will increase while the temperatures or the atom’s concentration rise.And the interatomic potentials,which change with the temperature and the concentration,match well with the earlier values.The simulation results can obtain the pre-precipitation phase L1_0,the stable phase L1_2 and the second phase DO_(22).And the alloy precipitation morphology is found to be in agreement with the experimental result.The inversion of interatomic potentials by the phase field method expands the application of the phase field method in the alloy design.
引文
[1]Huang H B,Ma X Q,Wang J J et al.Acta Mater[J],2015,83:333
[2]Takaki T,Sakane S,Ohno M et al.Acta Mater[J],2016,118:230
[3]Mu Hong(牧虹),Lu Yanli(卢艳丽),Chen Zheng(陈铮).Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2013,42(8):70
[4]Raable D.Computational Materials Science[M].Beijing:Chemical Industry Press,2002
[5]Lu Y L,Chen Z,Li X et al.Comp Mater Sci[J],2015,99:247
[6]Lu Y L,Lu G M,Jia D W et al.Trans Nonferrous Met Soc China[J],2015,25:544
[7]Ma Qingshuang(马庆爽),Jin Yuchun(靳玉春),Zhao Yuhong(赵宇宏)et al.The Chinese Journal of Nonferrous Metals(中国有色金属学报)[J],2015,25(6):1450
[8]Li Rusong(李如松),He Bun(何彬),Zhang Quanhu(张全虎).Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2011,40(2):195
[9]Mendez J P,Ariza M P.J Mech Phys Solids[J],2016,93:198
[10]Lipnitskii A G,Saveliev V N.Comp Mater Sci[J],2016,121:67
[11]Purja Pun G P,Darling K A,Kecskes L J et al.Acta Mater[J],2015,100:377
[12]Tomas C D,Suarez-Martinez I,Marks N A.Carbon[J],2016,109:681
[13]Pishkenari H N,Ghanbari P G.Comp Mater Sci[J],2016,122:38
[14]Xu Cong(徐聪),Chen Zheng(陈铮),Lu Yanli(卢艳丽)et al.Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2010,39(6):1027
[15]Dong Weiping(董卫平),Chen Zheng(陈铮),Wang Yongxin(王永欣)et al.Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2010,39(11):1970
[16]Dong W P,Wang Y X,Yang K et al.Chinese Sci Bull[J],2011,56:2055
[17]Dong W P,Chen Z,Wang Y X.Sci China Phys Mech Astron[J],2011,54(5):821
[18]Lu Y L,Lu G M,Liu F et al.J Alloy Compd[J],2015,637:149
[19]Khachaturyan A G.Theory of Structural Transformation in Solids[M].New York:Wiley,1983
[20]Chen L Q,Khachaturyan A G.Acta Metall Mater[J],1991,39:2533
[21]Wang Y,Chen L Q,Khachaturyan A G.Acta Metall Mater[J],1993,41:279
[22]Poduri R,Chen L Q.Acta Mater[J],1998,46:1719
[23]Tanimura M,Hirata A,Koyama Y.Phys Rev B[J],2004,70:094 111
[24]Poduri R,Chen L Q.Acta Mater[J],1998,46(5):1719
[25]Nunomura Y,Kaneno Y,Tsuda H et al.Intermetallics[J],2004,12:389
[2]Takaki T,Sakane S,Ohno M et al.Acta Mater[J],2016,118:230
[3]Mu Hong(牧虹),Lu Yanli(卢艳丽),Chen Zheng(陈铮).Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2013,42(8):70
[4]Raable D.Computational Materials Science[M].Beijing:Chemical Industry Press,2002
[5]Lu Y L,Chen Z,Li X et al.Comp Mater Sci[J],2015,99:247
[6]Lu Y L,Lu G M,Jia D W et al.Trans Nonferrous Met Soc China[J],2015,25:544
[7]Ma Qingshuang(马庆爽),Jin Yuchun(靳玉春),Zhao Yuhong(赵宇宏)et al.The Chinese Journal of Nonferrous Metals(中国有色金属学报)[J],2015,25(6):1450
[8]Li Rusong(李如松),He Bun(何彬),Zhang Quanhu(张全虎).Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2011,40(2):195
[9]Mendez J P,Ariza M P.J Mech Phys Solids[J],2016,93:198
[10]Lipnitskii A G,Saveliev V N.Comp Mater Sci[J],2016,121:67
[11]Purja Pun G P,Darling K A,Kecskes L J et al.Acta Mater[J],2015,100:377
[12]Tomas C D,Suarez-Martinez I,Marks N A.Carbon[J],2016,109:681
[13]Pishkenari H N,Ghanbari P G.Comp Mater Sci[J],2016,122:38
[14]Xu Cong(徐聪),Chen Zheng(陈铮),Lu Yanli(卢艳丽)et al.Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2010,39(6):1027
[15]Dong Weiping(董卫平),Chen Zheng(陈铮),Wang Yongxin(王永欣)et al.Rare Metal Materials and Engineering(稀有金属材料与工程)[J],2010,39(11):1970
[16]Dong W P,Wang Y X,Yang K et al.Chinese Sci Bull[J],2011,56:2055
[17]Dong W P,Chen Z,Wang Y X.Sci China Phys Mech Astron[J],2011,54(5):821
[18]Lu Y L,Lu G M,Liu F et al.J Alloy Compd[J],2015,637:149
[19]Khachaturyan A G.Theory of Structural Transformation in Solids[M].New York:Wiley,1983
[20]Chen L Q,Khachaturyan A G.Acta Metall Mater[J],1991,39:2533
[21]Wang Y,Chen L Q,Khachaturyan A G.Acta Metall Mater[J],1993,41:279
[22]Poduri R,Chen L Q.Acta Mater[J],1998,46:1719
[23]Tanimura M,Hirata A,Koyama Y.Phys Rev B[J],2004,70:094 111
[24]Poduri R,Chen L Q.Acta Mater[J],1998,46(5):1719
[25]Nunomura Y,Kaneno Y,Tsuda H et al.Intermetallics[J],2004,12:389