Beyond finite-size scaling in solidification simulations.
Beyond finite-size scaling in solidification simulations.
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DOI：
10.1103/physrevlett.96.225701
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发表时间：
2006-06
影响因子：
8.6
通讯作者：
F. Streitz;J. Glosli;M. Patel
中科院分区：
文献类型：
--
作者：
F. Streitz;J. Glosli;M. Patel
虽然计算机模拟已经发挥了核心作用的成核和生长的研究，因为最早的分子动力学模拟近50年前，混乱的有限大小的影响，这样的模拟限制了他们的适用性。在熔融钽的蓝色基因/L计算机上建模凝固，我们在这里报告的第一个原子模拟凝固，验证独立于有限尺寸的影响，在整个成核和生长过程中，粗化的发病。我们表明，有限尺寸标度理论解释了所观察到的最大晶粒尺寸的系统高达约8000000个原子。对于更大的模拟，从有限尺寸缩放到更多的物理尺寸无关的行为的交叉观察。
Although computer simulation has played a central role in the study of nucleation and growth since the earliest molecular dynamics simulations almost 50 years ago, confusion surrounding the effect of finite size on such simulations has limited their applicability. Modeling solidification in molten tantalum on the Blue Gene/L computer, we report here on the first atomistic simulation of solidification that verifies independence from finite-size effects during the entire nucleation and growth process, up to the onset of coarsening. We show that finite-size scaling theory explains the observed maximal grain sizes for systems up to about 8 000 000 atoms. For larger simulations, a crossover from finite-size scaling to more physical size-independent behavior is observed.