Size and Structure Dependence of the Anomalous Bulk Modulus for FCC Metallic Nanoparticles

Abdul-Hafidha, Esam H.; ALSADI, KHALID SAEED


The purpose of this work is to develop a theoretical model to calculate the bulk moduli of FCC nanoparticles that account for their size and structure. The bulk modulus for spherical nanoparticles has been derived from the cohesive energy which had been calculated by summing up the potential energy function of every pair of atoms of these metallic nanoparticles. The ab initio pair potential energy function has been formed by inverting the cohesive energy function proposed by (Rose et al., 1981), using the Chen-Mobius method. The results show that, as the size decreases, the bulk modulus decreases for spherical nanoparticles, which agrees with previous experimental and theoretical predictions. The results also predicted an “amorphous” structure for ultra-small nanoparticles and were consistent with previous experimental work.


ab initio calculations; metals; nanoparticles; bulk modulus; amorphous structure.

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