六角对称纳米晶材料有效刚度张量的原子和平均场估计
Atomistic and mean-field estimates of effective stiffness tensor of nanocrystalline materials of hexagonal symmetry
摘要：
将纳米晶多晶体的各向异性核壳模型推广到六方晶格对称金属的有效弹性刚度估计。在该方法中，块体纳米晶材料被描述为具有不同性质的晶界区和晶粒核心的两相介质。虽然晶粒核心是各向异性的，但边界区是各向同性的，并且具有由所考虑的金属的相应原子势的截止半径定义的厚度。所提出的平均场模型的预测进行验证与使用大规模原子/分子大规模并行模拟器，嵌入式原子模型，和分子静力学方法进行模拟。分析了晶粒尺寸对取向随机分布纳米晶材料总弹性模量的影响。
英文摘要：
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a two-phase medium with different properties for a grain boundary zone and a grain core. While the grain core is anisotropic, the boundary zone is isotropic and has a thickness defined by the cutoff radius of a corresponding atomistic potential for the considered metal. The predictions of the proposed meanfield model are verified with respect to simulations performed with the use of the Large-scale Atomic/Molecular Massively Parallel Simulator, the Embedded Atom Model, and the molecular statics method. The effect of the grain size on the overall elastic moduli of nanocrystalline material with random distribution of orientations is analysed.
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