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Structural change of liquid Si15Te85 and Si20Te80 with temperature: Ab initio molecular dynamics simulations

โœ Scribed by Y.B. Wang; G. Zhao; Z.G. Zhu


Book ID
116671862
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
704 KB
Volume
355
Category
Article
ISSN
0022-3093

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Ab initio molecular dynamics simulations
โœ Gang Zhao; Yue Zhao; Yubing Wang; Haifeng Mu ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 1021 KB

The temperature dependence of atomic and electronic structures in liquid Se 30 Te 70 is studied using ab initio molecular dynamics simulations. Our work verifies the structural change from low-to highdensity phases observed in experiments. Moreover, we show that the structure of low-density liquid i