The structural peculiarities of the CdTe melt based on the results of the molecular dynamics

V. M. Glazov; L. M. Pavlova

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The structural peculiarities of the CdTe melt based on the results of the molecular dynamics

机译：基于分子动力学结果的CdTe熔体的结构特征

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The characteristics of the structure of molten cadmium telluride were calculated using the method of molecular dynamics with the use of a Stillinger-Weber-type potential. The potential parameters adopted in Monte Carlo calculations of the structure of cadmium telluride were used. The molecular dynamics calculations were performed for an NVT ensemble at 1373 K. The results were compared with the neutron diffraction data. The Stillinger-Weber potential was shown to give an insufficiently accurate description of interparticle interactions in cadmium telluride melts. Its reparametrization was required to improve agreement with experiment.

机译：使用Stillinger-Weber型势能，使用分子动力学方法计算了熔融碲化镉的结构特征。使用了蒙特卡罗计算碲化镉结构所采用的势能参数。在1373 K下对NVT集合进行了分子动力学计算。将结果与中子衍射数据进行了比较。结果表明，斯蒂林格-韦伯（Stillinger-Weber）势不能准确描述碲化镉熔体中的颗粒间相互作用。需要重新参数化以提高与实验的一致性。

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《Scandinavian Journal of Metallurgy》 |2002年第1期|共7页
作者
V. M. Glazov; L. M. Pavlova;
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正文语种 eng
中图分类一般性问题;
关键词
cadmium telluride; liquid; molecular dynamics; Stillinger-Weber potential; structure;

机译：碲化镉;液体;分子动力学;Stillinger-Weber势;结构;

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1. The structural peculiarities of the CdTe melt based on the results of the molecular dynamics [J] . V. M. Glazov, L. M. Pavlova Scandinavian Journal of Metallurgy . 2002,第1期

机译：基于分子动力学结果的CdTe熔体的结构特征
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The structural peculiarities of the CdTe melt based on the results of the molecular dynamics

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