α-Fe中剪切耦合晶界迁移与裂纹相互作用的原子模拟
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摘要
采用分子动力学模拟方法,研究了α-Fe中Σ9[110](221)对称倾转晶界模型的剪切耦合迁移运动与晶内微裂纹的相互作用,讨论了在恒定剪切速率10 m·s~(-1)条件下,温度和合金原子Cr对两者相互作用的影响。模拟结果表明:在低温条件下,裂纹会在晶界耦合运动的作用下完全愈合,晶界则在裂纹的钉扎作用下发生弯曲。裂纹在晶界上的不对称固定在裂纹愈合的过程中起到重要作用,晶界的形态和结构均在吸收裂纹的过程发生变化,厚度也显著增大。裂纹的愈合过程伴随有位错的发射和运动,通过位错从裂纹尖端发射并运动至自由表面,可使裂纹不断变小乃至完全愈合。在发生剪切耦合晶界迁移的条件下,升温和添加Cr原子对裂纹愈合的影响有相似之处,两者都具有使裂纹愈合速率加快的作用。
The interaction of shear coupled migration(SCM) with crack of tilt grain boundary(GB) Σ 9[110](221) in α-iron was studied by using molecular dynamics simulation method.The effect of temperature and the Cr addition on the interaction under a constant shear velocity of 10 m·s~(-1) was discussed. Simulation results show that crack in the FeΣ 9(221) GB is completely healed under the interaction with GB at 10 K.The GB curves as a result of the pinning effect of the crack.The asymmetric fixation of cracks on grain boundaries plays an important role in the process of crack healing.In the process of crack absorption,the morphology and structure of GBs change and its thickness increases significantly.The dislocation emission and movement from the tip of crack to the free surface are the preconditions of microcrack healing.The velocity of crack healing can be increased both by rising the simulation temperature and increasing the content of Cr.
The interaction of shear coupled migration(SCM) with crack of tilt grain boundary(GB) Σ 9[110](221) in α-iron was studied by using molecular dynamics simulation method.The effect of temperature and the Cr addition on the interaction under a constant shear velocity of 10 m·s~(-1) was discussed. Simulation results show that crack in the FeΣ 9(221) GB is completely healed under the interaction with GB at 10 K.The GB curves as a result of the pinning effect of the crack.The asymmetric fixation of cracks on grain boundaries plays an important role in the process of crack healing.In the process of crack absorption,the morphology and structure of GBs change and its thickness increases significantly.The dislocation emission and movement from the tip of crack to the free surface are the preconditions of microcrack healing.The velocity of crack healing can be increased both by rising the simulation temperature and increasing the content of Cr.
引文
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[19] BONNY G,PASIANOT R C,TERENTYEV D,et al.Iron chromium potential to model high-chromium ferritic alloys[J].Philosophical magazine,2011,91(12):1724-1746.
[20] 赵中里,吴大鸣,韩静涛,等.钒对钢内裂纹热愈合性能的影响[J].金属热处理,2008,33(6):38-42.
[2] LI X G,DONG C F,CHEN H.Healing of hydrogen attack in austenite stainless steel under heat treatment[J].Acta metallurgica sinica (English letters),2002,15(4):385-390.
[3] 张海龙,杨君刚,孙军.工业纯铁内部穿晶疲劳微裂纹的扩散愈合过程[J].金属学报,2002,38(10):1015-1020.
[4] 米国发,张军强,徐斌,等.大型锻件坯料内裂纹愈合的物理模拟[J].工程科学学报,2017,39(11):1674-1683.
[5] 胡喆,张勇,滕辉,等.金属材料裂纹愈合的研究进展与展望[J].材料导报,2014,28(17):47-52.
[6] XU G Q,DEMKOWICZ M J.Healing of nanocracks by disclinations[J].Physical review letters,2013,111(14):145501.
[7] ARAMFARD M,DENG C.Interaction of shear-coupled grain boundary motion with crack:crack healing,grain boundary decohesion,and sub-grain formation[J].Journal of applied physics,2016,119(8):085308.
[8] TSCHOPP M A,COLEMAN S P,MCDOWELL D L.Symmetric and asymmetric tilt grain boundary structure and energy in Cu and Al (and transferability to other fcc metals)[J].Integrating materials & manufacturing innovation,2015,4(1):1-14.
[9] YIN J,WANG Y,YAN X H,et al.Atomistic simulation of shear-coupled motion of [110] symmetric tilt grain boundary in α-iron[J].Computational materials science,2018,148:141-148.
[10] HONEYCUTT D J,ANDERSEN C H.Molecular dynamics study of melting and freezing of small Lennard-Jones clusters[J].Journal of physical chemistry,1987,91(19):4950-4963.
[11] PLIMPTON S.Fast parallel algorithms for short-range molecular dynamics[J].Journal of computational physics,1995,117(1):1-19.
[12] STUKOWSKI A.Visualization and analysis of atomistic simulation data with OVITO-the open visualization tool[J].Mode-ling and simulation in materials science and engineering,2010,18(1):015012.
[13] MENDELEV M I,HAN S,SROLOVITZ D J,et al.Development of new interatomic potentials appropriate for crystalline and liquid iron[J].Philosophical magazine,2003,83(35):3977-3994.
[14] ZHOU G,GAO K,QIA L J,et al.Atomistic simulation of microcrack healing in aluminium[J].Modelling and simulation in materials science and engineering,2000,8(4):603-609.
[15] 韩静涛,韦东滨,张永军.金属材料内裂纹愈合过程的物理与计算机模拟[C]//中国金属学会中国钢铁年会2003论文集.北京:冶金工业出版社,2003:322-325.
[16] ZHOU G H,GAO K W,WANG F R,et al.Molecular dynamics simulation of microcrack healing in aluminium[J].Progress in natural science(materials international),2001,20(3):143-150.
[17] 于兴哲,宋月清,崔舜,等.聚变堆用结构材料的研究现状与进展[J].材料导报,2008,22(2):68-72.
[18] SHIBUTA Y,TAKAMOTO S,SUZUKI T.Dependence of the grain boundary energy on the alloys composition in the bcc iron-chromium alloys:a molecular dynamics study[J].Computational materials science,2009,44(4):1025-1029.
[19] BONNY G,PASIANOT R C,TERENTYEV D,et al.Iron chromium potential to model high-chromium ferritic alloys[J].Philosophical magazine,2011,91(12):1724-1746.
[20] 赵中里,吴大鸣,韩静涛,等.钒对钢内裂纹热愈合性能的影响[J].金属热处理,2008,33(6):38-42.