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arXiv · 2311.08805

Strength-dependent Transition of Graphite Under Shock Condition Resolved by First Principles

Gu-Wen Chen·Liang Xu·Yao-Ming Li·Zhi-Pan Liu·Sheng-Cai Zhu
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Abstract

The shock strength dependent formation of diamond represents one of the most intriguing questions in graphite research. Using ab initio DFT-trained carbon GNN model, we observe a strength-dependent graphite transition under shock. The poor sliding caused by scarce sliding time under high-strength shock forms hexagonal diamond with an orientation of (001)G//(100)HD+[010]G//[010]HD; under low-strength shock, cubic diamond forms after enough sliding time, unveiling the strength-dependent graphite transition. We provide computational evidence of the strength-dependent graphite transition from first principles, clarifying the long-term shock-induced hexagonal formation and structural strength-dependent trend source.

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Gu-Wen Chen, Liang Xu, Yao-Ming Li, Zhi-Pan Liu, Sheng-Cai Zhu. 2023-11-15. Strength-dependent Transition of Graphite Under Shock Condition Resolved by First Principles. https://arxiv.org/abs/2311.08805

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