Al_(0.25)Ni_(0.75)合金凝固过程的分子动力学模拟
|
摘要
为了研究熔体热历史对Al_(0.25)Ni_(0.75)合金凝固特性的影响,采用分子动力学模拟的方法模拟了Al_(0.25)Ni_(0.75)合金在不同的凝固初始温度和冷却速率下的凝固过程。实验结果表明:模拟熔点平均值与实际值相差约40.23 K;扩散系数与初始温度成正相关;当初始温度从2 800 K降低到2 500 K时,Al_(0.25)Ni_(0.75)的平均扩散系数为从5.61×10~(-8) m~2·s~(-1)降为3.86×10~(-8) m~2·s~(-1);Al_(0.25)Ni_(0.75)在1.0×10~(10) K·s~(-1)的冷却速度开始形成晶体,面心立方结构占89%。
In order to study the effect of melt heat history on the solidification characteristics of Al_(0.25)Ni_(0.75) alloy,the solidification processes of Al_(0.25)Ni_(0.75) alloy at different initial solidification temperatures and cooling rates were simulated by the method of molecular dynamics simulation.The experimental results are as follows.The simulated melting point average differed from the actual value by about 40.23 K.The diffusion coefficient is positively correlated with the initial temperature.When the initial temperature is lowered from 2 800 K to 2 500 K,the average diffusion coefficient of Al_(0.25)Ni_(0.75) fell from 5.61×10~(-8) m~2·s~(-1) to 3.86×10~(-8) m~2·s~(-1).Al_(0.25)Ni_(0.75) began to form crystals at a cooling rate of 1.0×10~(10 ) K·s~(-1),with the face-centered cubic structure accounting for 89%.
In order to study the effect of melt heat history on the solidification characteristics of Al_(0.25)Ni_(0.75) alloy,the solidification processes of Al_(0.25)Ni_(0.75) alloy at different initial solidification temperatures and cooling rates were simulated by the method of molecular dynamics simulation.The experimental results are as follows.The simulated melting point average differed from the actual value by about 40.23 K.The diffusion coefficient is positively correlated with the initial temperature.When the initial temperature is lowered from 2 800 K to 2 500 K,the average diffusion coefficient of Al_(0.25)Ni_(0.75) fell from 5.61×10~(-8) m~2·s~(-1) to 3.86×10~(-8) m~2·s~(-1).Al_(0.25)Ni_(0.75) began to form crystals at a cooling rate of 1.0×10~(10 ) K·s~(-1),with the face-centered cubic structure accounting for 89%.
引文
[1] LIU S H,LI Z,WANG C Y.First-principles Study of Solute Diffusion in Ni3Al[J].Chinese Physics B,2017,26(9):130.
[2] 杨尚京,王伟丽,魏炳波.深过冷液态Al-Ni合金中枝晶与共晶生长机理[J].物理学报,2015,64(5):056401-1.YANG Shangjing,WANG Weili,WEI Bingbo.Growth Mechanisms of Dendrites and Eutectics Within Undercooled Liquid Al-Ni Alloys[J].Acta Physica Sinica,2015,64(5):056401-1.(in Chinese)
[3] 冒源吕,刘傲,杨钦如,等.温度梯度下Ni-Al合金γ′相沉淀过程研究[J].稀有金属,2018,42(3):231.MAO Yuanlü,LIU Ao,YANG Qinru,et al.Precipitation of γ′ in a Ni-Al Alloy under Temperature Gradient.[J]Chinese Journal of Rare Metals,2018,42(3):231.(in Chinese)
[4] LI X,ZHANG Y D,FAUTRELLE Y,et al.Experimental Evidence for Liquid/Solid Interface Instability Caused by the Stress in the Solid During Directional Solidification under a Strong Magnetic Field[J].Scripta Materialia,2009,60(7):489.
[5] DING H S,WANG G T,CHEN R R,et al.Microstructure and Mechanical Properties of Ni3Al Intermetallics Prepared by Directional Solidification Electromagnetic Cold Crucible Technique[J].China Foundry,2017,14(3):169.
[6] 倪艳荣,李艳华.固溶时间对Al-Ni耐热合金导线组织、硬度和导电性能的影响[J].热加工工艺,2018,47(12):127.NI Yanrong,LI Yanhua.Effects of Solid Solution Time on Microstructure,Hardness and Conductivity of Al-Ni Heat-resistant Alloy Wire[J].Hot Working Technology,2018,47(12):127.(in Chinese)
[7] 黄金角,陈乐平,周全,等.交变磁场对Al-10Ni合金凝固组织和力学性能的影响[J].热加工工艺,2017,46(23):77.HUANG Jinjiao,CHEN Leping,ZHOU Quan,et al.Effect of Alternating Magnetic Field on Solidification Structure and Mechanical Properties of Al-10Ni Alloy[J].Hot Working Technology,2017,46(23):77.(in Chinese)
[8] 坚增运,朱满,介万奇.金属熔体结构及其控制技术的研究进展[J].中国材料进展,2010,29(7):20.JIAN Zengyun,ZHU Man,JIE Wanqi.Progress in the Research of Melt Structure and Its Controlling Technology[J].Materials China,2010,29(7):20.(in Chinese)
[9] ZHANG R J,JING T,JIE W Q,et al.Phase- Field Simulation of Solidification in Multicomponent Alloys Coupled with Thermo-dynamic and Diffusion Mobility Databases[J].Acta Materialia,2006,54(8):2235.
[10] LONGSHAW S M,BORG M K,RAMISETTI S B,et al.md Foam+:Advanced Molecular Dynamics in OpenFOAM[J].Computer Physics Communications,2017,224:1.
[11] 罗熙淳,梁迎春,董申.单晶铝纳米切削过程分子动力学模拟技术研究[J].中国机械工程,2000(8):26.LUO Xichun,LIANG Yingchun,DONG Shen.The Study of Molecular Dynamics Simulation of Nano-metric Cutting Process of Single Crystal Al[J].China Mechanical Engineering,2000(8):26.(in Chinese)
[12] 介万奇.凝固原理的前沿进展及其应用[J].中国材料进展,2014,33(6):321.JIE Wanqi.Progress of Solidification Principles and the Applications[J].Materials China,2014,33(6):321.(in Chinese)
[13] 王少刚,刘翠霞,坚增运.Al-Cu合金扩散系数的分子动力学模拟研究[J].西安工业大学学报,2018,38(6):559.WANG Shaogang,LIU Cuixia,JIAN Zengyun.Molecular Dynamics Simulation of Diffusion Coefficient of Al-Cu Alloy[J].Journal of Xi’an Technological University,2018,38(6):559.(in Chinese)
[14] PURJA PUN G P,MISHIN Y.Development of an Interatomic Potential for the Ni-Al System[J].Philosophical Magazine,2009,89(34):3245.
[2] 杨尚京,王伟丽,魏炳波.深过冷液态Al-Ni合金中枝晶与共晶生长机理[J].物理学报,2015,64(5):056401-1.YANG Shangjing,WANG Weili,WEI Bingbo.Growth Mechanisms of Dendrites and Eutectics Within Undercooled Liquid Al-Ni Alloys[J].Acta Physica Sinica,2015,64(5):056401-1.(in Chinese)
[3] 冒源吕,刘傲,杨钦如,等.温度梯度下Ni-Al合金γ′相沉淀过程研究[J].稀有金属,2018,42(3):231.MAO Yuanlü,LIU Ao,YANG Qinru,et al.Precipitation of γ′ in a Ni-Al Alloy under Temperature Gradient.[J]Chinese Journal of Rare Metals,2018,42(3):231.(in Chinese)
[4] LI X,ZHANG Y D,FAUTRELLE Y,et al.Experimental Evidence for Liquid/Solid Interface Instability Caused by the Stress in the Solid During Directional Solidification under a Strong Magnetic Field[J].Scripta Materialia,2009,60(7):489.
[5] DING H S,WANG G T,CHEN R R,et al.Microstructure and Mechanical Properties of Ni3Al Intermetallics Prepared by Directional Solidification Electromagnetic Cold Crucible Technique[J].China Foundry,2017,14(3):169.
[6] 倪艳荣,李艳华.固溶时间对Al-Ni耐热合金导线组织、硬度和导电性能的影响[J].热加工工艺,2018,47(12):127.NI Yanrong,LI Yanhua.Effects of Solid Solution Time on Microstructure,Hardness and Conductivity of Al-Ni Heat-resistant Alloy Wire[J].Hot Working Technology,2018,47(12):127.(in Chinese)
[7] 黄金角,陈乐平,周全,等.交变磁场对Al-10Ni合金凝固组织和力学性能的影响[J].热加工工艺,2017,46(23):77.HUANG Jinjiao,CHEN Leping,ZHOU Quan,et al.Effect of Alternating Magnetic Field on Solidification Structure and Mechanical Properties of Al-10Ni Alloy[J].Hot Working Technology,2017,46(23):77.(in Chinese)
[8] 坚增运,朱满,介万奇.金属熔体结构及其控制技术的研究进展[J].中国材料进展,2010,29(7):20.JIAN Zengyun,ZHU Man,JIE Wanqi.Progress in the Research of Melt Structure and Its Controlling Technology[J].Materials China,2010,29(7):20.(in Chinese)
[9] ZHANG R J,JING T,JIE W Q,et al.Phase- Field Simulation of Solidification in Multicomponent Alloys Coupled with Thermo-dynamic and Diffusion Mobility Databases[J].Acta Materialia,2006,54(8):2235.
[10] LONGSHAW S M,BORG M K,RAMISETTI S B,et al.md Foam+:Advanced Molecular Dynamics in OpenFOAM[J].Computer Physics Communications,2017,224:1.
[11] 罗熙淳,梁迎春,董申.单晶铝纳米切削过程分子动力学模拟技术研究[J].中国机械工程,2000(8):26.LUO Xichun,LIANG Yingchun,DONG Shen.The Study of Molecular Dynamics Simulation of Nano-metric Cutting Process of Single Crystal Al[J].China Mechanical Engineering,2000(8):26.(in Chinese)
[12] 介万奇.凝固原理的前沿进展及其应用[J].中国材料进展,2014,33(6):321.JIE Wanqi.Progress of Solidification Principles and the Applications[J].Materials China,2014,33(6):321.(in Chinese)
[13] 王少刚,刘翠霞,坚增运.Al-Cu合金扩散系数的分子动力学模拟研究[J].西安工业大学学报,2018,38(6):559.WANG Shaogang,LIU Cuixia,JIAN Zengyun.Molecular Dynamics Simulation of Diffusion Coefficient of Al-Cu Alloy[J].Journal of Xi’an Technological University,2018,38(6):559.(in Chinese)
[14] PURJA PUN G P,MISHIN Y.Development of an Interatomic Potential for the Ni-Al System[J].Philosophical Magazine,2009,89(34):3245.