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SIMPLE Pd-Ag-H EAM POTENTIALS FOR HYDROGEN STORAGE APPLICATIONS

机译:储氢应用的简单PD-AG-H射电位

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The palladium-hydrogen system has attracted a vast amount of research interest. Palladium's ability to absorb hydrogen at room temperature is reversible, and therefore suitable for many applications, including fuel cells, hydrogen storage, and nuclear radiation adsorption. Alloying palladium with silver can increase its performance in many applications as well as substantially lowering the materials cost. Palladium silver alloys can offer increased H diffusivity and a less pronounced miscibility gap with much improved mechanical properties over pure palladium. However, the relative insolubility of hydrogen in silver necessitates proper alloying of Pd-Ag to obtain the best combination of properties. Atomic simulations are useful in the evaluation of palladium-silver hydride systems as changes in composition can be more easily explored than with experiments. In this work we introduce fully analytical Embedded Atom Method (EAM) potentials for the Pd-Ag-H system, with fewer fitting parameters than previously developed EAM models. The central atom method is used, without the need for time-consuming molecular dynamics simulations during the fitting procedure.
机译:钯 - 氢系统吸引了大量的研究兴趣。钯金在室温下吸收氢的能力是可逆的,因此适用于许多应用,包括燃料电池,储氢和核辐射吸附。合金化钯与银可以提高其在许多应用中的性能,以及基本上降低了材料成本。钯银合金可以提供增加的H扩散性和纯钯的机械性能大大明显的混溶性间隙。然而,银中的氢的相对不溶性需要适当合金化PD-AG以获得最佳性能的组合。原子模拟可用于评价钯 - 银氢化物体系,因为组合物的变化可以比实验更容易探索。在这项工作中,我们为PD-AG-H系统介绍了完全分析的嵌入式原子方法(EAM)电位,拟合参数比以前显影的EAM型号更少。使用中央原子方法,而无需耗时在拟合程序期间的耗时的分子动力学模拟。

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