Edge Exposure as the Trigger for Structural Instability in LP-N and HLP-N
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arXiv
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866917957287804928 |
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| author | Chen, Guo Wang, Xianlong |
| author_facet | Chen, Guo Wang, Xianlong |
| contents | LP-N and HLP-N are promising high-energy-density materials. However, these materials synthesized under high pressure cannot be maintained stable at ambient conditions. The mechanism behind their instability remains unclear. Our research, based on first-principles calculations and ab initio molecular dynamics simulations, reveals that while not edge exposed, LP-N and HLP-N exhibit substantial structural, dynamic, and mechanical stability under ambient conditions. The stability of HLP-N is governed by an interlocking mechanism, which becomes ineffective upon exposure of the edges, leading to internal breakdown. As a result, H saturated adsorption has no impact on it. In contrast, LP-N benefits modestly from H saturated adsorption due to its edge-initiated dissociation. The interlocking mechanism offer valuable insights into the design of new materials. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_11608 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Edge Exposure as the Trigger for Structural Instability in LP-N and HLP-N Chen, Guo Wang, Xianlong Materials Science Chemical Physics LP-N and HLP-N are promising high-energy-density materials. However, these materials synthesized under high pressure cannot be maintained stable at ambient conditions. The mechanism behind their instability remains unclear. Our research, based on first-principles calculations and ab initio molecular dynamics simulations, reveals that while not edge exposed, LP-N and HLP-N exhibit substantial structural, dynamic, and mechanical stability under ambient conditions. The stability of HLP-N is governed by an interlocking mechanism, which becomes ineffective upon exposure of the edges, leading to internal breakdown. As a result, H saturated adsorption has no impact on it. In contrast, LP-N benefits modestly from H saturated adsorption due to its edge-initiated dissociation. The interlocking mechanism offer valuable insights into the design of new materials. |
| title | Edge Exposure as the Trigger for Structural Instability in LP-N and HLP-N |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2503.11608 |