论文标题
应用于模式I和模式III骨折的数值增强的灵活边界条件方案
A numerical-continuation-enhanced flexible boundary condition scheme applied to Mode I and Mode III fracture
论文作者
论文摘要
由于使用不反映裂纹尖端运动的静态边界条件进行裂纹传播的原子模拟的不足,我们扩展了Sinclair的柔性边界条件算法[consion。杂志31,647-671(1975)],并提出了一种数值 - 连接增强的柔性边界(NCFLEX)方案,使能够使用伪积分延续来计算裂纹的完整解决方案路径,并提出了一种将更详细的远足信息添加到接下来没有更多计算成本的模型中的方法。新算法非常适合研究晶格捕获障碍物脆性断裂的细节,并且可以将其纳入密度功能理论和多尺度量子/经典QM/MM计算中。我们使用2D玩具模型演示了模式III骨折的方法,并使用逼真的原子间电位对硅模式进行3D研究,从而强调了新方法比采用相应的静态边界条件的优越性。特别是,包括数值延续的包含可以通过包含几千个原子的逼真的模型系统获得融合的结果,并且计算每个新解决方案所需的迭代很少。我们还引入了一种估计可接受的应力强度因子的晶格陷阱范围$ k_- <k <k _+$非常便宜地,并在玩具和现实模型系统上展示了效用。
Motivated by the inadequacy of conducting atomistic simulations of crack propagation using static boundary conditions that do not reflect the movement of the crack tip, we extend Sinclair's flexible boundary condition algorithm [Philos. Mag. 31, 647-671 (1975)] and propose a numerical-continuation-enhanced flexible boundary (NCFlex) scheme, enabling full solution paths for cracks to be computed with pseudo-arclength continuation, and present a method for incorporating more detailed far-field information into the model for next to no additional computational cost. The new algorithms are ideally suited to study details of lattice trapping barriers to brittle fracture and can be incorporated into density functional theory and multiscale quantum/classical QM/MM calculations. We demonstrate our approach for Mode III fracture with a 2D toy model and mploy it to conduct a 3D study of Mode I fracture of silicon using realistic interatomic potentials, highlighting the superiority of the new approach over employing a corresponding static boundary condition. In particular, the inclusion of numerical continuation enables converged results to be obtained with realistic model systems containing a few thousand atoms, with very few iterations required to compute each new solution. We also introduce a method to estimate the lattice trapping range of admissible stress intensity factors $K_- < K < K_+$ very cheaply and demonstrate its utility on both the toy and realistic model systems.