小角对称晶界及亚晶界湮没过程的晶体相场模拟
|
摘要
【目的】研究六角相的位错相互作用的情况,以揭示其运动及能量变化规律。【方法】采用晶体相场(Phase-Field Crystal,PFC)模型,模拟小角对称双晶所形成的晶界及亚晶界在应力作用下的湮没机制,并从位错运动及能量变化角度分析该机制。【结果】亚晶界运动分为3个阶段:第一阶段是体系能量增加,反映了位错的攀移和滑移过程,以及生成的亚晶界迁移;第二阶段是体系自由能量降低的阶段,反映了亚晶界位错相互之间靠近吸引,发生湮没的过程;第三阶段是重复前两个阶段,最后位错全部湮没消失,形成完整单晶。【结论】PFC模型能较好地用于研究六角相双晶在施加应力作用下由位错形成的晶界(包括亚晶界)的运动。
【Objective】The dislocation interaction in the six angular phase is studied to reveal its movement and energy variation.【Methods】The phase field crystal(PFC)model is used to simulate the annihilation mechanism of the grain boundary and sub-grain boundary formed by small-angle symmetric double crystal under the stress action,and the mechanism is analyzed from the perspective of dislocation motion and energy change.【Results】The movement of sub-grain boundary is divided into three stages:The first stage is the increase of the system energy,reflecting the migration and slip process of dislocations and the migration of the sub-grain boundary.The second stage is the stage of the reduction of the system free energy,which reflects the close proximity of the subgrain boundary dislocation to interaction and the annihilation process occurs.The third stage is to repeat the first two stages,and finally all dislocations will annihilate to form a perfect single crystal.【Conclusion】PFC model can be used to study the movement of grain boundaries(including sub-grain boundaries)formed by dislocations under the action of stress by hexagonal bicrystals.
【Objective】The dislocation interaction in the six angular phase is studied to reveal its movement and energy variation.【Methods】The phase field crystal(PFC)model is used to simulate the annihilation mechanism of the grain boundary and sub-grain boundary formed by small-angle symmetric double crystal under the stress action,and the mechanism is analyzed from the perspective of dislocation motion and energy change.【Results】The movement of sub-grain boundary is divided into three stages:The first stage is the increase of the system energy,reflecting the migration and slip process of dislocations and the migration of the sub-grain boundary.The second stage is the stage of the reduction of the system free energy,which reflects the close proximity of the subgrain boundary dislocation to interaction and the annihilation process occurs.The third stage is to repeat the first two stages,and finally all dislocations will annihilate to form a perfect single crystal.【Conclusion】PFC model can be used to study the movement of grain boundaries(including sub-grain boundaries)formed by dislocations under the action of stress by hexagonal bicrystals.
引文
[1]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 Metallurgica Sinica,2011,47(10):1301-1306.
[2]高英俊,周文权,邓芊芊,等.晶体相场方法模拟高温应变作用的预熔化晶界的位错运动[J].金属学报,2014,50(7):886-896.GAO Y J,ZHOU W Q,DENG Q Q,et al.Phase field crystal simulation of strain effects on dislocation movement of premelting grain boundaries at high temperature[J].Acta Metallurgica Sinica,2014,50(7):886-896.
[3]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.
[4] LIU D H,WANG A G,YU J C,et al.Molecular dynamics simulation on formation mechanism of grain boundary steps in micro-cutting of polycrystalline copper[J].Computational Materials Science,2017,126:418-425.
[5] LI J,FANG Q,LIU B,et al.The effects of pore and second-phase particle on the mechanical properties of machining copper matrix from molecular dynamic simulation[J].Appl Surf Sci,2016,384:419-431.
[6] HU S,CHEN Z.Phase-field-crystal study on the reaction mechanisms of opposite sign edge dislocations appearing in the deformation processes of asymmetric tilt sub-grain boundary system[J].Computational Materials Science,2016,124:193-203.
[7] CHEN L Q.Phase-field models for microstructure evolution[J].Annual Review of Materials Research,2002,32(1):113-140.
[8] HIROUCHI T,TAKAKI T,TOMITA Y.Development of numerical scheme for phase field crystal deformation simulation[J].Computational Materials Science,2009,44(4):1192-1197.
[9] BERRY J,ELDER K R,GRANT M.Melting at dislocations and grain boundaries:A phase field crystal study[J].Physical Review B,2008,77(22):224114.
[10] WU K A,ADLAND A,KARMA A.Phase field crystal model for fcc ordering[J].Phys Rev,2010,81E:061601.
[11] ELDER K R,HUANG Z F.A phase field crystal study of epitaxial island formation on nanomembranes[J].Journal of Physics:Condensed Matter,2010,22(36):364103.
[12] GAO Y J,LUO Z R,HUANG L L,et al.Phase field crystal study of nano-crack growth and branch in materials[J].Modell Simul Mater Sci Eng,2016,24:055010.
[13]高英俊,袁龙乐,刘瑶,等.不同温度晶界位错湮没过程的晶体相场模拟[J].广西科学,2014,21(3):203-208.GAO Y J,YUAN L L,LIU Y,et al.Phase field crystal simulation of dislocation annihilation at different temperature[J].Guangxi Sciences,2014,21(3):203-208.
[14]刘瑶,袁龙乐,卢强华,等.晶体相场模拟取向角对晶界湮没过程的影响[J].广西科学,2016,23(5):437-442.LIU Y,YUAN L L,LU Q H,et al.Phase field crystal simulation of effect of differrent orientation angle on annihilation of grain boundary[J].Guangxi Sciences,2016,23(5):437-442.
[15]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.
[16] HU S,XI W,CHEN Z,et al.Coupled motion of grain boundaries and the influence of microcracks:A phasefield-crystal study[J].Computational Materials Science,2017,132:125.
[17]黄礼琳,叶里,胡绪志,等.不同晶向取向的裂纹扩展演化模拟[J].广西科学,2016,23(5):454-458.HUANG L L,YE L,HU X Z,et al.Simulation study of crack propagation and evolution in different crystal orientations[J].Guangxi Sciences,2016,23(5):454-458,469.
[18]任秀,王锦程,杨玉娟,等.纯物质晶界结构及运动的晶体相场法模拟[J].物理学报,2010,59(5):3595-3600.REN X,WANG J C,YANG Y J,et al.Simulation of the structure and motion of grain boundary in pure substances by phase field crystal model[J].Acta Physica Sinica,2010,59(5):3595-3600.
[19]孔令一,卢昱江,邓芊芊,等.二维大取向角对晶界湮没过程的晶体相场模拟[J].广西科学院学报,2017,33(4):228-233.KONG L Y,LU Y J,DENG Q Q,et al.Phase field crystal simulation of grain boundary annihilation with two dimensional large orientation angle[J].Journal of Guangxi Academy of Science,2017,33(4):228-233.
[2]高英俊,周文权,邓芊芊,等.晶体相场方法模拟高温应变作用的预熔化晶界的位错运动[J].金属学报,2014,50(7):886-896.GAO Y J,ZHOU W Q,DENG Q Q,et al.Phase field crystal simulation of strain effects on dislocation movement of premelting grain boundaries at high temperature[J].Acta Metallurgica Sinica,2014,50(7):886-896.
[3]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.
[4] LIU D H,WANG A G,YU J C,et al.Molecular dynamics simulation on formation mechanism of grain boundary steps in micro-cutting of polycrystalline copper[J].Computational Materials Science,2017,126:418-425.
[5] LI J,FANG Q,LIU B,et al.The effects of pore and second-phase particle on the mechanical properties of machining copper matrix from molecular dynamic simulation[J].Appl Surf Sci,2016,384:419-431.
[6] HU S,CHEN Z.Phase-field-crystal study on the reaction mechanisms of opposite sign edge dislocations appearing in the deformation processes of asymmetric tilt sub-grain boundary system[J].Computational Materials Science,2016,124:193-203.
[7] CHEN L Q.Phase-field models for microstructure evolution[J].Annual Review of Materials Research,2002,32(1):113-140.
[8] HIROUCHI T,TAKAKI T,TOMITA Y.Development of numerical scheme for phase field crystal deformation simulation[J].Computational Materials Science,2009,44(4):1192-1197.
[9] BERRY J,ELDER K R,GRANT M.Melting at dislocations and grain boundaries:A phase field crystal study[J].Physical Review B,2008,77(22):224114.
[10] WU K A,ADLAND A,KARMA A.Phase field crystal model for fcc ordering[J].Phys Rev,2010,81E:061601.
[11] ELDER K R,HUANG Z F.A phase field crystal study of epitaxial island formation on nanomembranes[J].Journal of Physics:Condensed Matter,2010,22(36):364103.
[12] GAO Y J,LUO Z R,HUANG L L,et al.Phase field crystal study of nano-crack growth and branch in materials[J].Modell Simul Mater Sci Eng,2016,24:055010.
[13]高英俊,袁龙乐,刘瑶,等.不同温度晶界位错湮没过程的晶体相场模拟[J].广西科学,2014,21(3):203-208.GAO Y J,YUAN L L,LIU Y,et al.Phase field crystal simulation of dislocation annihilation at different temperature[J].Guangxi Sciences,2014,21(3):203-208.
[14]刘瑶,袁龙乐,卢强华,等.晶体相场模拟取向角对晶界湮没过程的影响[J].广西科学,2016,23(5):437-442.LIU Y,YUAN L L,LU Q H,et al.Phase field crystal simulation of effect of differrent orientation angle on annihilation of grain boundary[J].Guangxi Sciences,2016,23(5):437-442.
[15]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.
[16] HU S,XI W,CHEN Z,et al.Coupled motion of grain boundaries and the influence of microcracks:A phasefield-crystal study[J].Computational Materials Science,2017,132:125.
[17]黄礼琳,叶里,胡绪志,等.不同晶向取向的裂纹扩展演化模拟[J].广西科学,2016,23(5):454-458.HUANG L L,YE L,HU X Z,et al.Simulation study of crack propagation and evolution in different crystal orientations[J].Guangxi Sciences,2016,23(5):454-458,469.
[18]任秀,王锦程,杨玉娟,等.纯物质晶界结构及运动的晶体相场法模拟[J].物理学报,2010,59(5):3595-3600.REN X,WANG J C,YANG Y J,et al.Simulation of the structure and motion of grain boundary in pure substances by phase field crystal model[J].Acta Physica Sinica,2010,59(5):3595-3600.
[19]孔令一,卢昱江,邓芊芊,等.二维大取向角对晶界湮没过程的晶体相场模拟[J].广西科学院学报,2017,33(4):228-233.KONG L Y,LU Y J,DENG Q Q,et al.Phase field crystal simulation of grain boundary annihilation with two dimensional large orientation angle[J].Journal of Guangxi Academy of Science,2017,33(4):228-233.