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对于等原子-纳米粒子研究的新多元件优化方案

Yan Jiang¹, Yi-Rong Liu²

¹School of Vanadium and Titanium, Panzhihua University, Panzhihua, Sichuan 61700, China.

Journal of chemical theory and computation

|November 20, 2023

概括

一种新的方法,即MRS-Swap搜索,可以预测多元件合金结构. 均原子的-团保持与纯元素相似的结构,表明材料设计的可预测的合金特性.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
合金设计设计合金设计

背景情况:

预测多元组件集群的稳定结构对于合金开发至关重要.
了解结构属性关系指导了先进材料的设计.

研究的目的:

介绍MRS-Swap搜索,这是一个用于多组件结构预测的新方法.
研究,和混合-集群的结构行为.
建立瓦纳-合金的结构-活性关系.

主要方法:

开发并应用了MRS-Swap搜索算法.
在不同大小的Ti,V和TiV集群上进行结构分析.
与已知的合金特性和实验数据 (X射线衍射) 相关的预测结构.

主要成果:

发现了Ti20星团的高对称性基态结构.
发现同原子TiV星团表现出与纯Ti和V星团相似的结构.
预测的收益率强度顺序是: σ(Ti) > σ(TiV) > σ(V).
在V2Nb,TiVNb和Ti2Nb合金中观察到一致的BCC结构.

结论:

在预测多元合金结构方面,MRS-Swap搜索是有效的.
同原子的TiV集群在尺寸上保持结构相似性.
这些发现支持-合金中可预测的结构-性质关系,有助于未来的合金设计.

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