基于分子动力学的锆基体多尺度断裂参数的研究
|
摘要
本文基于分子动力学方法,建立了含边缘裂纹缺陷的微观断裂模型,计算了锆材料在300 K温度下的T-S (Traction-Separation)曲线,得到了表征断裂属性的内聚力模型参数,为跨尺度断裂研究提供参数。同时,提出了在原子尺度断裂模型的建模方法和内聚力单元参数的提取方法和从微观到宏观的跨尺度断裂模型的整体计算思路。
Based on the molecular dynamics method, a micro-fracture model with edge crack defects is established. The TS(Traction-Separation) curve of zirconium material at 300 K is calculated and the parameters of cohesive zone model(CZM) characterizing the fracture properties are obtained. In the above process, the modeling method of the atomic-scale fracture model and the extraction method of CZM parameters are proposed. The overall calculation of the cross-scale fracture model from micro to macro is introduced clearly.
Based on the molecular dynamics method, a micro-fracture model with edge crack defects is established. The TS(Traction-Separation) curve of zirconium material at 300 K is calculated and the parameters of cohesive zone model(CZM) characterizing the fracture properties are obtained. In the above process, the modeling method of the atomic-scale fracture model and the extraction method of CZM parameters are proposed. The overall calculation of the cross-scale fracture model from micro to macro is introduced clearly.
引文
[1]Anderson T L.Fracture Mechanics:Fundamentals and Applications[M].Boca Raton,FL:Taylor&Francis/CRC Press,2005.
[2]Nestor Perez.Fracture Mechanics[M].Switzerland:Springer International Publishing,2004.
[3]Alder B J,Wainwright T E.Phase transition for a hard sphere system[J].JChem Phys,1957,27(5):1208-1209.
[4]Simar Aude,Lee Voigt Hyon-Jee,D Brian.Molecular dynamics simulations of dislocation interaction with voids in nickel[J].Computational Materials Science,2011(50):1811-1817.
[5]Gao H J,Huang Y G,Abraham F F.Continuum and Atomistic Studies of Intersonic Crack Propagation[J].Journal of the Mechanics and Physics of Solids(S0022-5096),2001,49(9):2113-2132.
[6]刘晓波,等.含孔洞的铝裂纹扩展的分子动力学模拟[J].热加工工艺,2017,46(2):56-59.
[7]韩强,等.含中心裂纹石墨烯拉伸性能的分子动力学模拟[J].华南理工大学学报(自然科学版),2014,42(4):52-58.
[8]芮执元等.裂纹位置对含铌γ-Ti Al合金裂纹扩展影响的分子动力学模拟[J].材料科学与工程学报,2018,36(2):311-315.
[9]周超,杨新华,等.基于内聚力模型的单晶铝裂纹扩展的数值模拟[D].华中科技大学,2013.
[10]王晓娟,朱宝全,等.温度对单晶铝裂纹扩展影响的分子动力学模拟[J].系统仿真学报,2010,22(2):534-536.
[11]冯志浩,夏超群,张新宇,等.高强韧锆合金的发展与应用[J].材料科学与工艺,2018,26(2).
[12]Kucherov L,Tadmor E B.Twin Nucleation Mechanisms at a Crack Tip in an Hcp Material:Molecular Simulation[J].Acta Materialia(S1359-6454),2007,55(6):2065-2074.
[13]Xu T,Stewart R,Fan J,et al.Bridging crack propagation at the atomistic and mesoscopic scale for BCC-Fe with hybrid multiscale methods[J].Engineering Fracture Mechanics,2016,155:166-182.
[14]Smirnova D E,Starikov S V.An interatomic potential for simulation of Zr-Nb system[J].Computational Materials Science,2017,129:259-272.
[2]Nestor Perez.Fracture Mechanics[M].Switzerland:Springer International Publishing,2004.
[3]Alder B J,Wainwright T E.Phase transition for a hard sphere system[J].JChem Phys,1957,27(5):1208-1209.
[4]Simar Aude,Lee Voigt Hyon-Jee,D Brian.Molecular dynamics simulations of dislocation interaction with voids in nickel[J].Computational Materials Science,2011(50):1811-1817.
[5]Gao H J,Huang Y G,Abraham F F.Continuum and Atomistic Studies of Intersonic Crack Propagation[J].Journal of the Mechanics and Physics of Solids(S0022-5096),2001,49(9):2113-2132.
[6]刘晓波,等.含孔洞的铝裂纹扩展的分子动力学模拟[J].热加工工艺,2017,46(2):56-59.
[7]韩强,等.含中心裂纹石墨烯拉伸性能的分子动力学模拟[J].华南理工大学学报(自然科学版),2014,42(4):52-58.
[8]芮执元等.裂纹位置对含铌γ-Ti Al合金裂纹扩展影响的分子动力学模拟[J].材料科学与工程学报,2018,36(2):311-315.
[9]周超,杨新华,等.基于内聚力模型的单晶铝裂纹扩展的数值模拟[D].华中科技大学,2013.
[10]王晓娟,朱宝全,等.温度对单晶铝裂纹扩展影响的分子动力学模拟[J].系统仿真学报,2010,22(2):534-536.
[11]冯志浩,夏超群,张新宇,等.高强韧锆合金的发展与应用[J].材料科学与工艺,2018,26(2).
[12]Kucherov L,Tadmor E B.Twin Nucleation Mechanisms at a Crack Tip in an Hcp Material:Molecular Simulation[J].Acta Materialia(S1359-6454),2007,55(6):2065-2074.
[13]Xu T,Stewart R,Fan J,et al.Bridging crack propagation at the atomistic and mesoscopic scale for BCC-Fe with hybrid multiscale methods[J].Engineering Fracture Mechanics,2016,155:166-182.
[14]Smirnova D E,Starikov S V.An interatomic potential for simulation of Zr-Nb system[J].Computational Materials Science,2017,129:259-272.