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

Zhenhai Xu, Yihui Zhao, Lin Yuan, Yi Qin, Mingjun Chen, Debin Shan

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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.
Original languageEnglish
Pages (from-to)185–192
Number of pages8
JournalComputational Materials Science
Issue numberA
Early online date19 Nov 2015
Publication statusPublished - 1 Feb 2016


  • projected contact area
  • nanoindentation
  • atomistic simulation

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