高温应变下的晶界位错结构组态演化的晶体相场模拟
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摘要
【目的】研究高温下晶体的晶界位错结构组态演化。【方法】采用晶体相场(PFC)方法模拟高温条件下小角对称倾侧晶界结构,研究施加x轴方向拉应变和y轴方向压应变作用下晶体的晶界位错的迁移、增殖和湮没。【结果】在施加应变的作用下,晶界位错迁移出晶界向晶粒内部移动,在位错增殖和湮没的过程中发生位错反应。【结论】位错增殖的本质是产生了分布于晶界两侧的对称位置数量相等且Burgers矢量总和为0的多组位错对。在晶界处新增殖的位错对,其左侧和右侧位错对的Burgers矢量之和分别不为0且方向相反。在位错增殖和湮没的过程中,样品的总Burgers矢量是守恒的,总是等于初始晶界处的位错组A的Burgers矢量。
【Objective】The configuration evolution of grain boundary dislocation structure of crystals at high temperature is studied.【Methods】The phase field crystal(PFC)method is used to simulate the small-angle symmetric tilting grain boundary structure,and the migration,proliferation and annihilation of grain boundary dislocations under the application of xaxis tensile strain and y-axis compressive strain are studied.【Results】Under the action of strain,the dislocations of the grain boundary migrate out of the grain boundary to move into the grain,and the dislocation reaction occurs during the process of dislocation proliferation and annihilation.【Conclusion】The essence of dislocation proliferation is the generation of multiple sets of dislocation pairs with equal number of symmet-ric positions distributed on both sides of the grain boundary and the sum of the Burgers vectors is zero.The sum of the Burgers vectors of the left and right dislocation pairs which newly generated at the grain boundary is not 0 and their vector directions are opposite,respectively.During the process of dislocation proliferation and annihilation,the total Burgers vector of the sample is conserved,always equal to the Burgers vector of the dislocation group A at the initial grain boundary.
【Objective】The configuration evolution of grain boundary dislocation structure of crystals at high temperature is studied.【Methods】The phase field crystal(PFC)method is used to simulate the small-angle symmetric tilting grain boundary structure,and the migration,proliferation and annihilation of grain boundary dislocations under the application of xaxis tensile strain and y-axis compressive strain are studied.【Results】Under the action of strain,the dislocations of the grain boundary migrate out of the grain boundary to move into the grain,and the dislocation reaction occurs during the process of dislocation proliferation and annihilation.【Conclusion】The essence of dislocation proliferation is the generation of multiple sets of dislocation pairs with equal number of symmet-ric positions distributed on both sides of the grain boundary and the sum of the Burgers vectors is zero.The sum of the Burgers vectors of the left and right dislocation pairs which newly generated at the grain boundary is not 0 and their vector directions are opposite,respectively.During the process of dislocation proliferation and annihilation,the total Burgers vector of the sample is conserved,always equal to the Burgers vector of the dislocation group A at the initial grain boundary.
引文
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[19]叶里,胡绪志,黄礼琳,等.拉应力作用下晶界位错运动过程的晶体相场模拟[J].广西科学,2016,23(5):470-473,484.YE L,HU X Z,HUANG L L,et al.Phase-field-crystal simulation of grain boundary dislocation motion under tensile stress[J].Guangxi Sciences,2016,23(5):470-473,484.
[20]黄世叶,刘晓骅,谢森,等.剪切应力作用下位错运动的晶体相场模拟[J].广西科学,2015,22(4):400-406.HUANG S Y,LIU X H,XIE S,et al.Phase-field-crystal simulation of dislocation gliding under shear strain[J].Guangxi Sciences,2015,22(4):400-406.
[21]杨涛,陈铮,董卫平.应力诱发双位错组亚晶界湮没的晶体相场模拟[J].金属学报,2011,47(10):1301-1306.YANG T,CHEN Z,DONG W P.Phase field crystal simulation of stress-induced annihilation of sub-grain boundary with double-array dislocation[J].Acta Metallurgiga Sinica,2011,47(10):1301-1306.
[22] TAKAKI T,TOMITA Y.Static recrystallization simulations starting from predicted deformation microstructure by coupling multi-phase-field method and finite element method based on crystal plasticity[J].International Journal of Mechanical Sciences,2010,52(2):320-328.
[23] WU K A,VOORHEES P W.Phase field crystal simulations of nanocrystalline grain growth in two dimensions[J].Acta Materialia,2012,60(1):407-419.
[2] HAYAKAWA M,YAMAGUCHI K,KIMURA M,et al.Visualization of subgrain structure for a ferritic 12Cr-2W steel using backscattered scanning electron microscopy[J].Materials Letters,2004,58(21):2565-2568.
[3] CHAN V W L,PISUTHA-ARNOND N,THORNTON K.Thermodynamic relationships for homogeneous crystalline and liquid phases in the phase-field crystal model[J].Computational Materials Science,2017,135:205-213.
[4] ELDER K R,KATAKOWSKI M,HAATAJA M,et al.Modeling elasticity in crystal growth[J].Phys Rev Lett,2002,88(24):245701.
[5] ELDER K R,GRANT M.Modeling elastic and plastic deformations in nonequilibrium processing using phase field crystals[J].Phys Rev E Stat Nonlin Soft Matter Phys,2004,70(5):051605.
[6]杨瑞琳,刘瑶,胡绪志,等.双位错滑移运动的晶体相场模拟[J].广西科学,2016,23(5):443-447.YANG R L,LIU Y,HU X Z,et al.Phase-field-crystal simulation of double dislocation gliding[J].Guangxi Sciences,2016,23(5):443-447.
[7]高英俊,黄礼琳,周文权,等.高温应变下的亚晶界湮没与位错旋转机制的晶体相场模拟[J].中国科学,2015,45(3):306-321.GAO Y J,HUANG L L,ZHOU W Q,et al.Phase field crystal simulation of subgrain boundary annihilation and dislocation rotation mechanism under strain at high temperature[J].Sci Sin Tech,2015,45(3):306-321.
[8]高英俊,卢成建,罗志荣,等.晶界位错发射与湮没过程的晶体相场模拟[J].中国有色金属学报,2014,24(8):2073-2082.GAO Y J,LU C J,LUO Z R,et al.Phase field crystal simulation of dislocation emission and annihilation at grain boundary[J].The Chinese Journal of Nonferrous Metals,2014,24(8):2073-2082.
[9]高英俊,卢成健,黄礼琳,等.晶界位错运动与位错反应过程的晶体相场模拟[J].金属学报,2014,50(1):110-120.GAO Y J,LU C J,HUANG L L,et al.Phase field crystal simulation of dislocation movement and reaction[J].Acta Metallurgiga Sinica,2014,50(1):110-120.
[10]毛鸿,罗志荣,黄世叶,等.材料裂纹扩展分叉机理的晶体相场法研究[J].广西科学,2015,22(5):499-505.MAO H,LUO Z R,HUANG S Y,et al.Phase-fieldcrystal modeling for crack propagation and branch of materials[J].Guangxi Sciences,2015,22(5):499-505.
[11]高英俊,罗志荣,黄创高,等.晶体相场方法研究二维六角相向正方向结构转变[J].物理学报,2013,62(5):050507.GAO Y J,LUO Z R,HUANG C G,et al.Phase-fieldcrystal modeling for two-dimensional transformation from hexagonal to square structure[J].Acta Physica Sinsca,2013,62(5):050507.
[12] GRNSY L,TEGZE G,TTH G,et al.Phase-field crystal modelling of crystal nucleation heteroepitaxy and patterning[J].Philosophical Magazine,2011,91(1):123-149.
[13] ELDER K R,ROSSI G,KANERVA P,et al.Patterning of heteroepitaxial overlayers from nano to micron scales[J].Phys Rev Lett,2012,108:226102.
[14] ASADI E,ZAEEM M A.Quantitative phase-field crystal modeling of solid-liquid interfaces for FCC metals[J].Computation Materials Science,2017,127:236-243.
[15] NOURIAN-AVVAL A,ASADI E.On the quantification of phase-field crystals model for computational simulations of solidification in metals[J].Computation Materials Science,2017,128:294-301.
[16] BERRY J,ELDER K R,GRANT M.Simulation of an atomistic dynamic field theory for monatomic liquids:Freezing and glass formation[J].Physical Review E,2008,77:061506.Continuefrompage297)
[17]陈云,康秀红,李殿中.自由枝晶生长相场模型的自适应有限元法模拟[J].物理学报,2009,58(1):390-398.CHEN Y,KANG X H,LI D Z.Phase-field modeling of free dendritic growth with adaptive finite element method[J].Acta Physica Sinaca,2009,58(1):390-398.
[18]高英俊,罗志荣,黄礼琳,等.变形合金的亚晶组织演化的相场模型[J].金属学报,2012,48(10):1215-1222.GAO Y J,LUO Z R,HUANG L L,et al.Phase field model for microstructure evolution of subgrain in deformation alloy[J].Acta Metallurgiga Sinica,2012,48(10):1215-1222.
[19]叶里,胡绪志,黄礼琳,等.拉应力作用下晶界位错运动过程的晶体相场模拟[J].广西科学,2016,23(5):470-473,484.YE L,HU X Z,HUANG L L,et al.Phase-field-crystal simulation of grain boundary dislocation motion under tensile stress[J].Guangxi Sciences,2016,23(5):470-473,484.
[20]黄世叶,刘晓骅,谢森,等.剪切应力作用下位错运动的晶体相场模拟[J].广西科学,2015,22(4):400-406.HUANG S Y,LIU X H,XIE S,et al.Phase-field-crystal simulation of dislocation gliding under shear strain[J].Guangxi Sciences,2015,22(4):400-406.
[21]杨涛,陈铮,董卫平.应力诱发双位错组亚晶界湮没的晶体相场模拟[J].金属学报,2011,47(10):1301-1306.YANG T,CHEN Z,DONG W P.Phase field crystal simulation of stress-induced annihilation of sub-grain boundary with double-array dislocation[J].Acta Metallurgiga Sinica,2011,47(10):1301-1306.
[22] TAKAKI T,TOMITA Y.Static recrystallization simulations starting from predicted deformation microstructure by coupling multi-phase-field method and finite element method based on crystal plasticity[J].International Journal of Mechanical Sciences,2010,52(2):320-328.
[23] WU K A,VOORHEES P W.Phase field crystal simulations of nanocrystalline grain growth in two dimensions[J].Acta Materialia,2012,60(1):407-419.