探索表面特性和水晶中的预化
Azat O Tipeev1, Alexander L Gurashkin2, Edgar D Zanotto1
1Department of Materials Engineering, Federal University of São Carlos, 13.565-905 São Carlos, SP, Brazil.
The Journal of chemical physics
|June 12, 2024
概括
我们计算了LJ,和的晶体表面自由能量. 在LJ晶体中观察到预化,为晶体核和生长提供了洞察力.
科学领域:
- 材料科学 材料科学 材料科学
- 表面科学是一门学科.
- 计算物理 计算物理
背景情况:
- 晶体表面的特性控制着诸如吸附,核和摩擦等关键过程.
- 表面自由能量 (γ) 是影响这些现象的关键参数.
研究的目的:
- 直接计算伦纳德-斯 (LJ),和晶体的低指数面的温度依赖的表面自由能量 (γ(T)).
- 研究表面预融现象及其与晶体稳定性和融化线的关系.
主要方法:
- 利用计算分离技术来计算表面自由能量.
- 采用原子学模拟来分析表面原子的移动性和结构变化.
主要成果:
- 计算了LJ,Ge和Si晶体的γ{\text{T}},与Si{\text{11}}和Ge{\text{111}的实验数据有很好的一致.
- 在LJ晶体中确定了从0.75Tm开始的表面预化,与增加的表面原子流动性和在负压下变态稳定的化线相关.
- 由于化前引起的故障,观察到低于均质结极限的薄LJ晶片中的再结晶.
- 在Ge和Si模型晶体中没有发现预融的证据,与实验观测一致.
结论:
- 计算分离技术准确地预测了真实材料的表面自由能量.
- 在LJ晶体中的表面预融提供了一个模型来理解负压和深超冷的现象.
- 该研究提供了对晶体表面行为,核形成和原子尺度上的增长的见解.
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