| Li3N材料的新高压相预测 |
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| 引用本文： | 闫岩,王丽丽.Li3N材料的新高压相预测[J].通化师范学院学报,2012(12):17-18,42. |
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| 作者姓名： | 闫岩 王丽丽 |
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| 作者单位： | 长春大学理学院 |
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| 基金项目： | 国家自然科学基金项目(51172220);吉林省教育厅“十二五”科学技术研究项目(吉教科合字[2012]第246号) |
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| 摘 要： | 该文采用基于密度泛函理论的赝势平面波方法，为了探索Li3N材料的相变路径，系统地研究了Li3N材料常压相结构（α-Li3N）的动力学稳定性．同时，根据Landau理论，提出了一个新的动力学稳定的高压相结构，其空间群为P-3ml．
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| 关 键 词： | 结构 高压 动力学稳定性 第一性原理 |
Prediction of Novel High-pressure Phase in Li3N |
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| YAN Yan,WANG Li-li.Prediction of Novel High-pressure Phase in Li3N[J].Journal of Tonghua Teachers College,2012(12):17-18,42. |
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| Authors: | YAN Yan WANG Li-li |
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| Institution: | (College of Science,Changchun University,Changchun,Jilin 130022,China) |
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| Abstract: | The kinetic stability of lithium nitride at atmospheric phase structure are systematically studied to probe its phase transformation path by using the pseudopotential plane -wave method within the density functional theory. Meanwhile, according to Landau theory, we present a new high -pressure phase which is dynamically stable, and space group is P- 3ml. |
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| Keywords: | structure high pressure kinetic stability first - principles |
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