对Cu147和Ag147集群的异质凝聚的原子模拟
Jinhan Liu1, Tao Jiang2,3, Lin Zhang2,3
1School of Design and Art, Shenyang Jianzhu University, Shenyang, China.
Journal of computational chemistry
|October 17, 2025
概括
分子动力学模拟揭示了铜和银集群如何合并. 温度和接触方法显著影响得到的合金结构及其在加热和冷却过程中的转变.
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
- 纳米技术 纳米技术
背景情况:
- 了解纳米级集群相互作用对于设计新材料至关重要.
- 不同金属集群的异构凝聚在原子排列方面提出了独特的挑战.
- 嵌入式原子方法为模拟原子相互作用提供了一个强大的框架.
研究的目的:
- 使用分子动力学研究铜 (Cu) 和银 (Ag) 集群的异质凝聚.
- 分析Cu-Ag合金集群在加热和冷却周期中的结构变化.
- 为了确定温度,接触模式和初始集群距离对凝聚过程的影响.
主要方法:
- 模拟使用了嵌入式原子方法 (EAM) 框架的分子动力学 (MD).
- 研究了室温 (300 K) 和高温 (1300 K) 的集群凝聚.
- 分析了激活能量,潜在能量和自由能量差异,以描述凝聚动态.
主要成果:
- 在300K的凝结对接触模式和初始集群分离敏感,影响合金集群形成.
- 温度升高 (1300 K) 显著改变了Cu-Ag集群中的原子运动和包装结构.
- Ag原子扩散并围绕Cu集群包裹,导致基于初始条件的合金集群中形成不同的包装模式.
- 高温聚合集群的冷却揭示了不同的结构转变过程和温度.
结论:
- Cu和Ag集群的异质凝聚高度依赖温度和初始配置.
- 温度在原子移动性和Cu-Ag合金集群的最终结构布局中起着关键作用.
- 冷却过程表现出独特的相变,与加热过程中观察到的相变不同,其特征取决于温度.
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