MOLECULAR DYNAMICS SIMULATION OF THE SIZE EFFECT ON THE ELASTIC PROPERTIES OF THEB2-NiAlNANOFILM

Xiyuan Yang (), Yurong Wu and Fusheng Liu
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Xiyuan Yang: Physics Science and Technology School, Lingnan Normal University, Zhanjiang 524048, P. R. China
Yurong Wu: Department of Materials Science and Engineering, Xiamen University of Technology, Xiamen 361024, P. R. China
Fusheng Liu: College of Metallurgical Engineering, Hunan University of Technology, Zhuzhou 412007, P. R. China

Surface Review and Letters (SRL), 2015, vol. 22, issue 03, 1-8

Abstract: In the paper, molecular dynamics simulation with the modified analytical embedded atom method (MAEAM) is applied to study the size effect on the elastic properties of theB2-NiAlnanofilm. The simulation results indicate that there is a critical thickness, which is about 5.38 nm, to distinguish the size dependence of the elastic properties of the nanofilm. On the one hand, these properties, such as the averaged cohesive energy and the bulk modulus, change evidently as the size is smaller than the critical thickness and the change tendency is tightly controlled by the surface atom composition. On the other hand, as the nanofilm size exceeds the critical one, the calculated values of the elastic properties are almost independent of the film thickness. Relatively, the bulk modulus magnitude of the nanofilm is apparently larger than that of the corresponding bulk material. Finally, the inherent mechanisms of the size impacting on the elastic properties of theB2-NiAlnanofilm have been discussed in more detail. The strengthening effect of the bulk modulus results from the smaller multilayer relaxation of the interlayer distance as compared to those of the bulk materials.

Keywords: B2-NiAlnanofilm; size effect; elastic properties; molecular dynamics (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X15500420

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