发表机构
University of Helsinki（赫尔辛基大学）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究对21种不同晶格类型的元素金属开展大量重叠级联模拟，发现模拟结果对原子间势选择敏感，明确了不同晶格金属的辐照缺陷结构特征，并探索了饱和缺陷浓度与材料属性的关联。
AI 中文摘要
针对21种元素金属（Be、Al、Ti、V、Cr、Fe、Co、Ni、Cu、Zr、Nb、Mo、Rh、Pd、Ag、Hf、Ta、W、Pt、Au、Pb）开展了大量重叠级联模拟，这些元素具有简单的FCC、BCC和HCP晶格结构。对每种元素，采用分子动力学模拟了2000次累积的5 keV级联，使用多种经典分析型原子间势，以及针对多种元素的机器学习原子间势来模拟重叠级联。总体结论是，大量重叠级联模拟的结果对周期表中原子间势的选择非常敏感。此外，研究发现FCC金属在辐照下均会形成层错四面体，通常还包含间隙型Shockley不全位错和Frank位错；BCC材料通常形成间隙型1/2⟨1 1 1⟩位错，但在V和Nb中也观察到空位型1/2⟨1 1 1⟩位错；HCP材料倾向于形成主要由a型位错构成的复杂位错结构，这类位错可分为空位型或间隙型。研究还探讨了饱和缺陷浓度与基础材料本征属性之间的关联。
英文摘要
Massively overlapping cascades simulations were carried out in 21 elemental metals: Be, Al, Ti, V, Cr, Fe, Co, Ni, Cu, Zr, Nb, Mo, Rh, Pd, Ag, Hf, Ta, W, Pt, Au and Pb. These elements have simple FCC, BCC and HCP lattice structures. For each element, 2000 cumulative 5 keV cascades were simulated using molecular dynamics. The overlapping cascades were simulated using various classical analytical interatomic potentials as well as with machine-learning interatomic potentials for many of the elements. The general conclusion is that results from massively overlapping cascades simulations are very sensitive to the choice of interatomic potential across the periodic table. Furthermore, we see that FCC metals all form stacking fault tetrahedra due to irradiation, and also typically include interstitial type Shockley partial and Frank type dislocations. In BCC materials typically form interstitial 1/2$\langle$1 1 1$\rangle$ dislocations, but vacancy type 1/2$\langle$1 1 1$\rangle$ dislocations were also observed in V and Nb. HCP materials tend to form complex dislocation structures mainly consisting of a-type dislocations that can be of both vacancy or interstitial type. Correlations between saturated defect concentrations and fundamental underlying material properties are explored.
