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首页> 外文期刊>Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics >Simulation study of structural variation of metallic nanoparticles caused by hydrogenation
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Simulation study of structural variation of metallic nanoparticles caused by hydrogenation

机译：氢化引起金属纳米颗粒结构变化的模拟研究

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Hydrogen absorption in b.cc. and f.cc. nanoparticles was investigated using molecular dynamics simu?lation with systematic variance of the M-H potential function parameters. Three patterns of hydrogen distribution in nanoparticles, non-absorbing, homogeneous absorbing, and forming a hydrogen-rich surface layer were observed depending on the assumed potential parameter values. Simulated P-C isotherms of nanoparticles show similarity with experimental ones. Variation of the metallic lattice because of hydrogenation was observed as transitions to b.ct., icosahedral, or amorphous phases. Generation of grain boundary was observed to accompany these lattice transformations. The simulated P-C isotherms and structural variation were discussed in relation to the assumed potential parameters, temperature, and particle size.
机译：b.cc中的氢吸收和f.cc。使用分子动力学模拟研究了纳米颗粒，M-H潜在功能参数的系统变化。根据假定的电势参数值，观察到纳米颗粒中氢分布的三种模式：非吸收，均质吸收和形成富氢表面层。纳米粒子的模拟P-C等温线显示与实验相似。观察到由于氢化，金属晶格的变化是向b.ct.，二十面体或无定形相的转变。观察到晶界的产生伴随这些晶格转变。关于假定的电势参数，温度和粒径，讨论了模拟的P-C等温线和结构变化。

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