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Role of temperature in the formation and growth of gold monoatomic chains: A molecular dynamics study

机译:温度在金单原子链的形成和生长中的作用:分子动力学研究

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摘要

The effect of temperature on the formation and growth of monoatomic chains is investigated by extensive molecular dynamics simulations using a semiempirical potential based on the second-moment approximation to the tight-binding Hamiltonian. Gold nanowires, with an aspect ratio of ~13 and a cross section of ~1 nm~2, are stretched at a rate of 3 m/s in the range of temperatures 5-600 K with 50 initial configurations per temperature. A detailed study on the probability to form monoatomic chains (MACs) is presented. Two domains are apparent in our simulations: one at T < 100 K. where MACs develop from crystalline disorder at the constriction, and the other at T > 100 K, where MACs form as a consequence of plastic deformation of the nanowire. Our results show that the average length of the formed MACs maximizes at T = 150 K. which is supported by simple energy arguments.
机译:通过广泛的分子动力学模拟,使用基于紧密结合的哈密顿量的第二矩近似的半经验电势,研究了温度对单原子链形成和生长的影响。金纳米线的纵横比约为13,横截面约为1 nm〜2,在温度5-600 K范围内以3 m / s的速率拉伸,每个温度有50种初始构型。提出了形成单原子链(MACs)的可能性的详细研究。在我们的模拟中,有两个域很明显:一个域在T <100 K时,MAC从收缩处的晶体无序发展而来,另一个域在T> 100 K时,MAC形成是纳米线塑性变形的结果。我们的结果表明,形成的MAC的平均长度在T = 150 K时达到最大值。这受简单的能量论证支持。

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  • 来源
    《Physical review》 |2013年第23期|235438.1-235438.7|共7页
  • 作者单位

    CINaM, UMR 7325 CNRS, Aix-Marseille University, Campus de Luminy, 13288 Marseille Cedex 9, France;

    Institut de Ciencia de Materials de Barcelona (ICMAB-CSIC), Campus UAB, 08193 Bellaterra, Spain;

    CINaM, UMR 7325 CNRS, Aix-Marseille University, Campus de Luminy, 13288 Marseille Cedex 9, France,Department of Civil and Environmental Engineering, Massachusetts Institute of Technology,77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA,MultiScale Material Science for Energy and Environment, UMI 3466 CNRS-MIT,77 Massachusetts Avenue, Cambridge, Massachusetts 02139, USA,Universile Paris 6, INSP, UMR 7588, 75252 Paris Cedex 5, France;

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