A comparative atomic simulation study of the configurations in M-Al (M = Mg, Ni, and Fe) nanoalloys: influence of alloying ability, surface energy, atomic radius, and atomic arrangement
A comparative atomic simulation study of the configurations in M-Al (M = Mg, Ni, and Fe) nanoalloys: influence of alloying ability, surface energy, atomic radius, and atomic arrangement
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M-Al（M = Mg、Ni 和 Fe）纳米合金构型的比较原子模拟研究：合金化能力、表面能、原子半径和原子排列的影响
DOI：
10.1007/s11051-020-4756-2
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发表时间：
2020-02
影响因子：
2.5
通讯作者：
Dai Xiongying
中科院分区：
文献类型：
--
作者：
Yang Jianyu;Zhang Yuwen;Liu Ying;Hu Wangyu;Dai Xiongying
The structure evolution behavior of M-Al (M = Mg, Ni, and Fe) nanoalloys with three sizes ( N = 13, 55, and 147) at different compositions were studied through basin-hopping Monte Carlo and molecular dynamics simulations. The atomic interaction was described using the embedded atom method. Results showed that the particle size and composition ratio of each element affected the final configuration of nanoparticles mainly due to the competition between the alloying effect and surface segregation. Among three different systems, the Ni-Al system had the strongest alloying effect, followed by Fe-Al and Mg-Al systems. Among three types of nanoalloys with 13 atoms, the icosahedra (ICO) structure had the most stable configuration. For nanoalloys with 55 and 147 atoms, poly-icosahedral (pIh), three-layer onion-like, rhombohedra (RHO), and core-shell structures were observed by controlling the composition ratio of two different metals. This study can provide theoretical guidance for the laboratory synthesis of nanoalloys with different structures.
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影响因子：
3.7
作者：
Bochicchio, Davide;Ferrando, Riccardo
通讯作者：
Ferrando, Riccardo
DOI：
--
发表时间：
1985-12
期刊：
--
影响因子：
--
作者：
P. Villars;L. D. Calvert
通讯作者：
P. Villars;L. D. Calvert
影响因子：
2.1
作者：
Jian-yu Yang;Wangyu Hu;Jian-feng Tang
通讯作者：
Jian-yu Yang;Wangyu Hu;Jian-feng Tang
影响因子：
64.8
作者：
通讯作者：
--
影响因子：
6.2
作者：
Daniele Rapetti;R. Ferrando
通讯作者：
Daniele Rapetti;R. Ferrando