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压力诱导的相变和化中的歇斯底里:密度函数理论研究研究
O Namir1, J Chen2, I Belabbas1
1Université de Bejaia, Faculté des Sciences Exactes. Laboratoire de Physico-Chimie des Matériaux et Catalyse, Bejaia 06000, Algeria.
概括
在化 (AlN) 中模拟了压力诱导的相变. 拉伸应变驱使石转化为石墨,揭示了hysteresis和新应用的潜力.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
- 固态物理 固态物理
背景情况:
- 化 (AlN) 存在于各种阶段,其中化结构是常见的.
- 了解相位过渡对于材料工程和设备应用至关重要.
研究的目的:
- 在原子层面研究化 (AlN) 中应变诱导的相变.
- 确定石到石墨的物理起源和特征以及石墨到石的转化.
主要方法:
- 使用密度函数理论 (DFT) 的原子模拟.
- 在不同应变条件下对原子级变化的分析.
主要成果:
- 石到石墨和石墨到石的两种过渡都是第一阶的.
- 石到石墨的过渡发生在+7%的拉力应变下,这是由弹性不稳定驱动的.
- 由于不对称的键动力学,观察到歇斯底里,其中一个动能屏障将相分开.
结论:
- 拉力应变诱导了AlN的相变,具有显著的hysteresis.
- 了解hysteresis对于石墨AlN的异质形增长至关重要.
- 控制歇斯底里斯为基于AlN的新型材料应用提供了机会.
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