Pressure induced Structure Change and Anomalies in Thermodynamic Quantities and Transport Properties in Liquid Lithium Hydride
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , , , , , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2025
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866929687800840192 |
|---|---|
| author | Yan, X. Z. Chen, Y. M. Geng, Hua Y. Wang, Y. F. Sun, Y. Zhang, L. L. Wang, H. Xu, Y. L. |
| author_facet | Yan, X. Z. Chen, Y. M. Geng, Hua Y. Wang, Y. F. Sun, Y. Zhang, L. L. Wang, H. Xu, Y. L. |
| contents | Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in liquid-state lithium hydride (LiH) by first-principles molecular dynamic simulations. This behavior can be described as a continuous crossover from low pressure liquid with Li$^+$-H$^-$ duality symmetry to high pressure one with broken of duality symmetry. The thermodynamic quantities such as heat capacity and ionic transport properties such as diffusivity are also saliently impacted. It is important to stress that such behavior is firstly predicted for this category of materials, which is ubiquitous in universe as well as in industry applications. Lastly, a comprehensive high-pressure high-temperature phase diagram of LiH is constructed, which embodies rich physics in this previously-thought-simple ionic compound. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2501_15532 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Pressure induced Structure Change and Anomalies in Thermodynamic Quantities and Transport Properties in Liquid Lithium Hydride Yan, X. Z. Chen, Y. M. Geng, Hua Y. Wang, Y. F. Sun, Y. Zhang, L. L. Wang, H. Xu, Y. L. Materials Science Statistical Mechanics Applied Physics Chemical Physics Computational Physics Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in liquid-state lithium hydride (LiH) by first-principles molecular dynamic simulations. This behavior can be described as a continuous crossover from low pressure liquid with Li$^+$-H$^-$ duality symmetry to high pressure one with broken of duality symmetry. The thermodynamic quantities such as heat capacity and ionic transport properties such as diffusivity are also saliently impacted. It is important to stress that such behavior is firstly predicted for this category of materials, which is ubiquitous in universe as well as in industry applications. Lastly, a comprehensive high-pressure high-temperature phase diagram of LiH is constructed, which embodies rich physics in this previously-thought-simple ionic compound. |
| title | Pressure induced Structure Change and Anomalies in Thermodynamic Quantities and Transport Properties in Liquid Lithium Hydride |
| topic | Materials Science Statistical Mechanics Applied Physics Chemical Physics Computational Physics |
| url | https://arxiv.org/abs/2501.15532 |