Time-dependent Born charges of lithium borate melts by ab initio molecular dynamics

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[1] Ohkubo, Takahiro
[2] Tsuchida, Eiji
[3] Iwadate, Yasuhiko
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Ohkubo, Takahiro | 1600年 / Elsevier B.V., Netherlands卷 / 612期
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Lithium compounds - Molecular dynamics;
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摘要：
We present time-dependent Born effective charges of B and O in lithium borate melts determined by ab initio molecular dynamics (AIMD) simulations. The Born charge, based on polarization theory, is calculated from all atoms at each time step of the AIMD run. The time-averaged charge distributions are obtained for specific chemical species such as three-coordinated B, four-coordinated B, bridging O (Ob) and, non-bridging O (Onb). Oband Onbhave similar time-averaged charge distributions, indicating that positively charged Li+is compensated not only by Onbbut also by the glass network of the melt as a whole. © 2014 Elsevier Ltd. All rights reserved.
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