典型碱金属卤化物高压相变的第一性原理研究
O521.2; 基于密度泛函理论的第一性原理计算方法,研究了NaCl、KCl和KBr晶体在不同压力下相Ⅰ和相Ⅱ构型的几何、电子和力学性质,探讨了这些性质与相变点之间的关系,利用吉布斯自由能法对NaCl、KCl与KBr晶体的相变点进行判断.结果显示,对于NaCl的相Ⅰ结构,在0～30 GPa压力范围内,随着压力的升高,带隙不断增大;在 30～50 GPa压力范围内,带隙随着压力的升高而下降,30 GPa正位于NaCl相Ⅰ结构的相变点.这表明根据电子结构判断金属卤化物在压力作用下的相变点具有一定的可行性.由高压下的晶体结构、声子谱以及力学稳定性无法对碱金属卤化物的相变点进行判断.通过吉布斯自由能法...
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| Published in | 高压物理学报 Vol. 39; no. 2; pp. 21 - 30 |
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| Main Authors | , , , , , |
| Format | Journal Article |
| Language | Chinese |
| Published |
西南交通大学物理科学与技术学院,四川 成都 610031%西北工业大学凝固技术国家重点实验室,陕西 西安 710072
01.02.2025
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1000-5773 |
| DOI | 10.11858/gywlxb.20240864 |
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| Abstract | O521.2; 基于密度泛函理论的第一性原理计算方法,研究了NaCl、KCl和KBr晶体在不同压力下相Ⅰ和相Ⅱ构型的几何、电子和力学性质,探讨了这些性质与相变点之间的关系,利用吉布斯自由能法对NaCl、KCl与KBr晶体的相变点进行判断.结果显示,对于NaCl的相Ⅰ结构,在0～30 GPa压力范围内,随着压力的升高,带隙不断增大;在 30～50 GPa压力范围内,带隙随着压力的升高而下降,30 GPa正位于NaCl相Ⅰ结构的相变点.这表明根据电子结构判断金属卤化物在压力作用下的相变点具有一定的可行性.由高压下的晶体结构、声子谱以及力学稳定性无法对碱金属卤化物的相变点进行判断.通过吉布斯自由能法计算出了NaCl、KCl和KBr的相变点,分别为 22.26、3.47 和 3.11 GPa. |
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| AbstractList | O521.2; 基于密度泛函理论的第一性原理计算方法,研究了NaCl、KCl和KBr晶体在不同压力下相Ⅰ和相Ⅱ构型的几何、电子和力学性质,探讨了这些性质与相变点之间的关系,利用吉布斯自由能法对NaCl、KCl与KBr晶体的相变点进行判断.结果显示,对于NaCl的相Ⅰ结构,在0～30 GPa压力范围内,随着压力的升高,带隙不断增大;在 30～50 GPa压力范围内,带隙随着压力的升高而下降,30 GPa正位于NaCl相Ⅰ结构的相变点.这表明根据电子结构判断金属卤化物在压力作用下的相变点具有一定的可行性.由高压下的晶体结构、声子谱以及力学稳定性无法对碱金属卤化物的相变点进行判断.通过吉布斯自由能法计算出了NaCl、KCl和KBr的相变点,分别为 22.26、3.47 和 3.11 GPa. |
| Abstract_FL | Utilizing first-principles calculations based on density functional theory,this study investigates the geometric,electronic,and mechanical properties of NaCl,KCl,and KBr crystals in phaseⅠand phaseⅡstructures under varying pressures.The relationships between these properties and the phase transition points are explored.Additionally,the Gibbs free energy method was employed to judge the phase transition points of NaCl,KCl,and KBr crystals.The results show that in the phaseⅠstructure of NaCl,the band gap value increases with pressure from 0 to 30 GPa.However,in the range of 30-50 GPa,the band gap value decreases,indicating that 30 GPa is the phase transition point for NaCl phaseⅠ.This suggests that pressure-induced changes in electronic structure can be indicative of metal halide phase transition points to some extent.However,pressure-induced alterations in crystal structure,phonon spectrum,and mechanical stability cannot reliably indicate alkali metal halide phase transition points.Furthermore,the phase transition points for NaCl,KCl and KBr calculated by Gibbs free energy method are 22.26,3.47 and 3.11 GPa,respectively. |
| Author | 刘雨诗 刘其军 刘福生 章龙 李文广 刘正堂 |
| AuthorAffiliation | 西南交通大学物理科学与技术学院,四川 成都 610031%西北工业大学凝固技术国家重点实验室,陕西 西安 710072 |
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| Author_FL | LIU Yushi LI Wenguang LIU Qijun ZHANG Long LIU Zhengtang LIU Fusheng |
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| DocumentTitle_FL | First-Principles Investigation of the High-Pressure Phase Transition in Representative Alkali Metal Halides |
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| Keywords | 高压 Gibbs free energy 第一性原理 带隙 first-principles 吉布斯自由能 phase transition 碱金属卤化物 alkali halide 相变 high pressure band gap |
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| Publisher | 西南交通大学物理科学与技术学院,四川 成都 610031%西北工业大学凝固技术国家重点实验室,陕西 西安 710072 |
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| Title | 典型碱金属卤化物高压相变的第一性原理研究 |
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