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Structural trends in amorphous carbon

机译:无定形碳的结构趋势

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Amorphous carbon (a-C) structures over a wide range of densities are generated by tight-binding molecular dynamics simulations using the recently developed environment-dependent carbon tight-binding potential. Our simulation results show that the relative concentration of the sp~2 and sp~3 bondings in the a-C samples changes systematically with the density of the samples. The a-C networks obtained by quenching the low density liquids consist of mostly three-fold coordinated atoms while the diamond-like tetrahedral a-C can be generated by quenching the high density (about 3.0g/cm~3) liquid carbon.
机译:通过使用最近开发的环境依赖性碳紧密潜力的紧密结合的分子动力学模拟,通过紧密的分子动力学模拟产生非晶碳(A-C)结构。我们的仿真结果表明,A-C样品中SP〜2和SP〜3键的相对浓度随着样品的密度系统地改变。通过淬灭低密度液体而获得的A-C网络由大多数三倍的配位原子组成,而通过淬灭高密度(约3.0g / cm〜3)液态碳可以产生金刚石状四面体A-C.

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