电子阴性力场用于弹性模块的预测
1Department of Engineering Mechanics, School of Civil Engineering, Wuhan University, Wuhan, Hubei 430072, China.
The journal of physical chemistry. A
|July 31, 2023
概括
一个新的电子负力力场 (EFF) 准确地使用分子力学预测了共价晶体弹性模块. 这种高效的方法识别了25种超高模块材料,与第一原则计算相比,大大降低了计算成本.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学的计算化学
- 固态物理 固态物理
背景情况:
- 共价晶体的宏观弹性模块 (散体和剪切) 取决于微观结构性质和刚度.
- 预测这些模块通常需要计算密集型方法.
研究的目的:
- 开发一种高效的计算方法,用于预测共价晶体的弹性模块.
- 基于原子电子负性的新型力场进行参数化.
- 用于选超高模块材料.
主要方法:
- 微观键和角度力常数的参数化使用原子电子负性来创建电子负性力场 (EFF).
- 使用EFF来确定弹性模块的分子力学计算.
- 与EFF结果与第一原则计算的比较.
主要成果:
- 电负力力场 (EFF) 成功开发.
- 使用EFF计算的弹性模块与第一原则结果有很好的一致性.
- 计算成本减少了几个数量级.
- 确定了25个超高模量晶体 (体积模量>350 GPa).
结论:
- 该基金为计算共价晶体弹性模块提供了准确且高效的方法.
- 该方法适用于具有特殊机械性能的材料的高通量选.
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