Atomistic aspects of fracture
Atomistic aspects of fracture
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DOI：
10.1007/s10704-015-9988-2
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发表时间：
2015-02-01
影响因子：
2.5
通讯作者：
Gumbsch, Peter
中科院分区：
文献类型：
--
作者：
Bitzek, Erik;Kermode, James R.;Gumbsch, Peter
任何断裂过程最终都涉及原子键的断裂。因此，原子尺度上的过程对材料的韧性和整体断裂行为产生了重大影响。原子模拟方法，包括大规模的分子动力学模拟与经典的潜力，密度泛函理论计算和先进的并发多尺度方法，导致了新的见解，例如键捕获的作用，动态效应，裂纹微观结构的相互作用和化学方面的断裂韧性和裂纹扩展模式的金属和陶瓷。这篇评论的重点是在结晶材料的断裂原子方面取得了显着的进展，在过去的十年中，并提供了一个展望未来的前景，断裂的原子模型。
Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g. on the role of bond trapping, dynamic effects, crack-microstructure interactions and chemical aspects on the fracture toughness and crack propagation patterns in metals and ceramics. This review focuses on atomistic aspects of fracture in crystalline materials where significant advances have been achieved over the last ten years and provides an outlook on future perspectives for atomistic modelling of fracture.