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The compensational boundary method to calculate the projected contact area of nanoindentation in atomistic simulations

Xu, Zhenhai and Zhao, Yihui and Yuan, Lin and Qin, Yi and Chen, Mingjun and Shan, Debin (2016) The compensational boundary method to calculate the projected contact area of nanoindentation in atomistic simulations. Computational Materials Science, 112 (A). 185–192. ISSN 0927-0256

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    The atomistic simulation of nanoidentation has become a powerful method to probe the mechanical behaviour and properties of small volumes of materials. It is crucial to calculate the projected contact area (PCA) accurately in order to obtain a reliable value of nanoindentation hardness. In this work, atomistic simulations of nanoindentation were performed on the Cu(111) and Ag(111) surfaces, and a new compensational boundary method is proposed to calculate the PCA. Compared with other available methods, this method provides a clear physical implication, and works well independently of the contact depth and the deformation behaviour of the material. It is also concluded that the widely-used experimental Oliver–Pharr (O–P) method significantly underestimates the PCA in atomistic simulations, and does not work for shallow nanoindentation at the nanoscale.