六角密集结构的格子总和及其依赖于六角细胞参数的c/a比率
Antony Burrows1, Shaun Cooper2, Peter Schwerdtfeger1
1Centre for Theoretical Chemistry and Physics, New Zealand Institute for Advanced Study (NZIAS), Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
Physical review. E
|July 19, 2023
概括
本研究介绍了六角密集结构的格子和公式,揭示了对称性破坏和Lennard-Jones潜力的转稳态,与硬球模型不同.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 材料科学 材料科学
- 晶体学 晶体学是指结晶学.
背景情况:
- 在Lennard-Jones,Ingham,Kane和Goeppert-Mayer之前的工作基础上.
- 研究六角密封 (hcp) 晶体结构.
研究的目的:
- 为具有可变c/a比率的hcp结构开发一个一般的格子和公式.
- 分析莱纳德-斯潜力的行为作为c/a比率的函数.
- 检查具有指数小于3的潜在的有效性.
主要方法:
- 为hcp结构制定了一个一般的格子和.
- 用贝塞尔函数的快速收序列用于格子和.
- 分析研究了伦纳德-斯电位对c/a比率的依赖.
主要成果:
- 观察到对称性破坏和第二个转移稳定的最小值,用于 (12,6) Lennard-Jones潜在的近c/a=2/3.3.
- 与硬球模型的理想c/a比为sqrt (8/3) 相反的发现.
- 证明 (n,m) 列纳德-斯潜力的分析延续到n,m<3产生非物理结果.
结论:
- c/a比率显著影响hcp结构中的伦纳德-斯电位的稳定性和行为.
- 对称性破坏和元稳定性是简单的硬球模型无法捕捉到的关键特征.
- 对这个系统来说,指数低于3的Lennard-Jones潜力在物理上是不现实的.
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