Zhu X F, Chen L F
Department of Physics, Nanjing Normal University, Nanjing 210097, People's Republic of China.
J Phys Condens Matter. 2009 Jul 8;21(27):275602. doi: 10.1088/0953-8984/21/27/275602. Epub 2009 Jun 10.
Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid alloy As(x)Te(1-x) at 800 K and at the five compositions x = 0.2, 0.3, 0.4, 0.5 and 0.6. We present results for the static structure factors, diffusion coefficients and frequency spectra, in addition to the electronic density of states. Both the results for the structural and dynamic properties are in relatively good agreement with the experimental data available. The results also indicate that the increase in the number of As atoms reduces the metallic character of the sample in close connection with a corresponding disruption of the Te chain structure.
从头算分子动力学模拟已被用于研究液态合金As(x)Te(1 - x)在800 K以及x = 0.2、0.3、0.4、0.5和0.6这五种成分下的结构和动力学性质。除了态密度外，我们还给出了静态结构因子、扩散系数和频谱的结果。结构和动力学性质的结果与现有的实验数据都相当吻合。结果还表明，As原子数量的增加会降低样品的金属特性，这与Te链结构的相应破坏密切相关。
