Abstract In this work, ab-initio molecular dynamics simulations were performed for Al–Sb system with and without excessive Al. Our results demonstrated the population of low angle bond is apparently increased due to the addition of excessive Al. The necessary bond transition from low angle to high angle in crystallization process was significantly retarded, which might be the origin of enhanced thermal stability of AlSb with excessive Al. The weak Al–Sb bond in the low Al–Sb–Al bond angle accounts for the fast phase change speed of Al–Sb system. Our work clarified the physical origin of the superior properties of Al–Sb system at the atomic scale and provided some new insights toward PCMs design.

中文翻译：

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对 Al-Sb 相变材料稳定性和相变速度增强的原子洞察

摘要 在这项工作中，对含有和不含有过量铝的 Al-Sb 系统进行了 ab-initio 分子动力学模拟。我们的结果表明，由于添加了过量的铝，低角键的数量明显增加。结晶过程中从低角度到高角度的必要键转变显着延迟，这可能是过量 Al 增强 AlSb 热稳定性的原因。低Al-Sb-Al键角中的弱Al-Sb键是Al-Sb体系相变速度快的原因。我们的工作在原子尺度上阐明了 Al-Sb 系统优异性能的物理起源，并为 PCM 设计提供了一些新见解。