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  

Inversion of the Interatomic Potential in Ni_(0.75)Al_xV_(0.25-x) Alloy by Microscopic Phase-Field Simulation

作　　者：董卫平[1] 王琳琳[1] 王晓明[1] 陈铮[2] 

机构地区：[1]浙江师范大学,浙江金华321004 [2]西北工业大学凝固技术国家重点实验室,陕西西安710072

出　　处：《稀有金属材料与工程》2018年第1期201-206,共6页Rare Metal Materials and Engineering

基　　金：国家自然科学基金(51501165);浙江省自然科学基金一般项目(LY15E020006;LY17E010002)

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 Nio.75AlxVo.2s-x alloy＇s for Llo, L12 and DO22 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 Nio.75AlxVo.25-x alloy using the calculated potentials based on the Microscopic Phase-field method. The results show that the interatomic potentials of Llo, L12 and DO22 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 Llo, the stable phase L12 and the second phase DO22. 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.

关 键 词：微观相场法 原子间相互作用势 Ni(0.75)AlxV(0.25-x)合金 反演 沉淀相 

分 类 号：TG111.5[金属学及工艺—物理冶金]