Generation of amorphous-silicon structures with use of molecular-dynamics simulations.
Generation of amorphous-silicon structures with use of molecular-dynamics simulations.
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DOI：
10.1103/physrevb.36.7437
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发表时间：
1987-11
期刊：
影响因子：
--
通讯作者：
Biswas;Grest;Soukoulis
中科院分区：
文献类型：
--
作者：
Biswas;Grest;Soukoulis
通过使用分子动力学模拟猝灭液态硅构型，以计算高效的方式产生了非晶硅状态。采用了经典的二体和三体原子间Si势。我们给出了理论产生的a-Si态的径向分布函数、键角分布、态的振动密度和中子散射函数的结果。分子动力学模拟在a-Si结构中产生了三配位和五配位缺陷。
Amorphous-silicon states have been generated in a computationally efficient manner by quenching liquid silicon configurations using a molecular-dynamics simulation. Classical two-and three-body interatomic Si potentials have been used. We present results for the radial distribution functions, bond-angle distributions, vibrational densities of states, and neutron scattering functions for the theoretically generated a-Si states. The molecular-dynamics simulations generate threefold-and fivefold-coordinated defects in the a-Si structures.