☆ 4.6 Article

Comparative analysis of mechanical properties for mono and poly-crystalline copper under nanoindentation - Insights from molecular dynamics simulations

MATERIALS CHEMISTRY AND PHYSICS (2022)

期刊

MATERIALS CHEMISTRY AND PHYSICS

卷 277, 期 -, 页码 -

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ELSEVIER SCIENCE SA

DOI: 10.1016/j.matchemphys.2021.125559

关键词

Nanoindentation; Crystallographic orientations; Molecular dynamics; Hardness; Dislocation; Elastic recovery

类别

Materials Science, Multidisciplinary

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The study reveals that the mechanical performance of monocrystalline copper systems, specifically Cu(111), under nanoindentation is superior to any other copper systems. Cu(111) exhibited an average hardness of 12.62 GPa, which is 18.27% higher than that of Cu-poly. The elastic depth recovery rate for Cu(100) was 52.75%, 41.60% and 40.66% higher than that of Cu(100), Cu(111) and Cu-poly, respectively.

Crystallographic orientation and grain size for monocrystalline and polycrystalline materials respectively play a critical role in defining their mechanical behaviour under nanoindentation. To understand their effects on mechanical properties, molecular dynamics (MD) simulations help in revealing the underlying physical phenomena governing the nanoindentation behaviour. This paper attempts to comparatively analyse and study the effects of crystallographic orientations of monocrystalline copper {(100), (110) and (111)} and critical grain size of polycrystalline copper on the nanoindentation response using MD simulations. The results obtained for indentation load vs. depth curve, hardness, dislocations, and elastic recovery were analysed for comparison. Cu-(111) exhibited an average hardness of 12.62 GPa, which is 18.27% more than that of Cu-poly. The pile-ups of 8 angstrom size were observed in Cu-poly; and this was higher than any of copper system studied here. The dislocation extraction algorithm (DXA) analysis revealed that the total dislocations in Cu-(111) was 34.23% and 153.8% lower than that of Cu-(110) and Cu-poly, respectively. Cu-(111) comprised of highest Stair-rod dislocation along with LC and Hirth locks. Furthermore, a prismatic loop comprised of sessile dislocations also appeared in Cu-(111). The elastic depth recovery rate for Cu-(100) was 52.75%, 41.60% and 40.66% higher than that of Cu-(100), Cu-(111) and Cu-poly, respectively. This study revealed that the nanoindentation based mechanical performances of monocrystalline copper systems, specifically Cu((111))were superior to any other copper systems.

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Nanoindentation of a nickel surface with twin boundaries using molecular dynamics simulations

Qin Zhang, Bingrao Zhou, Yimin Wang, Zefei Zhang, Zhiwei Zang, Zhiqing Lv

Summary: This study simulated nanoindentation experiments on a (110) crystal plane with a spherical indenter and (111) twin boundaries at different distances using molecular dynamics. It calculated the load-displacement curves and mechanical properties, and analyzed the deformation mechanism of the nickel matrix using a dislocation extraction algorithm. The results showed that the load decreased in the load-displacement curve due to the nucleation of dislocations, and the twinning boundary hindered dislocation propagation. Young's modulus values near the twin boundary were lower than those farther away, and the maximum shear stress near the twin boundary was lower.

MATERIALS SCIENCE AND TECHNOLOGY (2022)