固态相稳定对粒子间电位范围的敏感性:研究一种新的莱纳德-斯类似模型
Olivia S Moro1,2, Vincent Ballenegger1, Tom L Underwood3
1Université de Franche-Comté, CNRS, Institut UTINAM, Besançon F-25000, France. hn22404@bristol.ac.uk.
Physical chemistry chemical physics : PCCP
|February 16, 2024
概括
对于分子模拟来说,一种新的粒子间潜力具有有限的范围,导致意想不到的回入相位过渡. 这种潜力可能无法准确地代表长距离相互作用的系统中的晶体行为.
科学领域:
- 计算物理学的计算物理.
- 材料科学是一种材料科学.
- 化学物理 化学物理
背景情况:
- 一个新的粒子间潜力是由王等提出的. 对于分子模拟,具有单个范围参数,以简化处理远程相互作用.
- 这种潜力旨在避免像伦纳德-斯 (LJ) 潜力这样的截断潜力的复杂性.
研究的目的:
- 用先进的模拟技术重新评估新潜力的固相行为.
- 调查与标准LJ电位相比,在表示晶相方面提出的电位的准确性.
主要方法:
- 格子开关蒙特卡罗模拟.
- 热力学集成.热力学集成.
主要成果:
- 六角密封 (hcp) 和面中心立方 (fcc) 阶段之间的边界被重新计算,发现与以前的发现有所不同.
- 由于其有限的范围,新潜力表现出重新进入的hcp-fcc过渡,这种现象在未截断的LJ潜力中没有观察到.
- 这些重新进入过渡也在截断和转移的LJ潜力中观察到,但可以系统地纠正.
结论:
- 新潜力的有限范围限制了其适用于准确建模具有远程分散相互作用的系统中的晶相行为.
- 与截断的LJ电位不同,新电位中的有限范围的影响不能很容易地被纠正,因为它的参数化影响了整个电位形状.
- 具有有限范围的潜能可能从质上误解晶相行为.
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