Atomistic study on the nano-scratch mechanism of CoCrFeMnNi high-entropy alloy at different morphology densities

The physical nature of the scratch behavior of CoCrFeMnNi HEA and its deformation mechanism at different morphology densities are investigated by molecular dynamics simulations. The results show that the groove morphology contributes to the reduction of surface plastic deformation and exhibits a friction-reducing effect. As the morphology density decreases, the surface deformation and atom pile-up decrease, and the plastic deformation in the scratch region decreases, resulting in a further enhancement of the friction reduction effect. The increase of scratch depth intensifies the plastic deformation of the specimens, and the average scratch coefficient of friction increases with the increase in scratch depth. The dominant plastic deformation mechanism in the scratch deformation of CoCrFeMnNi HEA with different morphology densities is the slip deformation of Shockley partial dislocations. The MD simulations are verified further by qualitatively comparing them with corresponding experimental observations of CoCrFeMnNi HEA.

[1]  A. Stukowski,et al.  The origin of jerky dislocation motion in high-entropy alloys , 2020, Nature Communications.

[2]  Hyoung-Seop Kim,et al.  Worn surface and subsurface layer structure formation behavior on wear mechanism of CoCrFeMnNi high entropy alloy in different sliding conditions , 2021 .

[3]  Yunqing Tang,et al.  Nano-tribological behavior of high-entropy alloys CrMnFeCoNi and CrFeCoNi under different conditions: A molecular dynamics study , 2020, Wear.

[4]  E. George,et al.  Effects of Cr/Ni Ratio on Physical Properties of Cr‑Mn‑Fe‑Co‑Ni High-Entropy Alloys , 2021, SSRN Electronic Journal.

[5]  Xiuhua Chen,et al.  Molecular dynamics-based analysis of the effect of temperature and strain rate on deformation of nanocrystalline CoCrFeMnNi high-entropy alloy , 2020 .

[6]  Yuan Wu,et al.  Cooperative deformation in high-entropy alloys at ultralow temperatures , 2020, Science Advances.

[7]  K. Zhou,et al.  Molecular dynamics simulations on nanocrystalline super-elastic NiTi shape memory alloy by addressing transformation ratchetting and its atomic mechanism , 2020 .

[8]  L. Gu,et al.  Tuning element distribution, structure and properties by composition in high-entropy alloys , 2019, Nature.

[9]  H. Urbassek,et al.  Nanoindentation into a high-entropy alloy – An atomistic study , 2019, Journal of Alloys and Compounds.

[10]  M. Shabanisamghabady.  Effect of Strain Rate on the Tensile Behavior of CoCrFeNi and CoCrFeMnNi High-Entropy Alloys , 2019, Journal of Materials Engineering and Performance.

[11]  B. Liu,et al.  Probing the phase transformation and dislocation evolution in dual-phase high-entropy alloys , 2019, International Journal of Plasticity.

[12]  Yong Zhang,et al.  High-entropy functional materials , 2018, Journal of Materials Research.

[13]  Sunghak Lee,et al.  Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study , 2018, npj Computational Materials.

[14]  Karin A. Dahmen,et al.  Fundamental deformation behavior in high-entropy alloys: An overview , 2017 .

[15]  I. Karaman,et al.  Orientation dependence of twinning in single crystalline CoCrFeMnNi high-entropy alloy , 2017 .

[16]  E. George,et al.  Reasons for the superior mechanical properties of medium-entropy CrCoNi compared to high-entropy CrMnFeCoNi , 2017 .

[17]  D. Miracle,et al.  A critical review of high entropy alloys and related concepts , 2016 .

[18]  G. Eggeler,et al.  Microstructure evolution and critical stress for twinning in the CrMnFeCoNi high-entropy alloy , 2016 .

[19]  Reinhard Pippan,et al.  Mechanical properties, microstructure and thermal stability of a nanocrystalline CoCrFeMnNi high-entropy alloy after severe plastic deformation , 2015 .

[20]  C. Tasan,et al.  Design of a twinning-induced plasticity high entropy alloy , 2015 .

[21]  Qihong Fang,et al.  The effect of rough surface on nanoscale high speed grinding by a molecular dynamics simulation , 2015 .

[22]  R. Ritchie,et al.  A fracture-resistant high-entropy alloy for cryogenic applications , 2014, Science.

[23]  Liangchi Zhang,et al.  Subsurface nanocracking in monocrystalline Si (0 0 1) induced by nanoscratching , 2014 .

[24]  K. Dahmen,et al.  Microstructures and properties of high-entropy alloys , 2014 .

[25]  Dierk Raabe,et al.  A novel, single phase, non-equiatomic FeMnNiCoCr high-entropy alloy with exceptional phase stability and tensile ductility , 2014 .

[26]  Geng Liu,et al.  Understanding Topographic Dependence of Friction with Micro- and Nano-Grooved Surfaces , 2013, Tribology Letters.

[27]  W. Gerberich,et al.  Deconfinement leads to changes in the nanoscale plasticity of silicon. , 2011, Nature nanotechnology.

[28]  Alexander Stukowski,et al.  Extracting dislocations and non-dislocation crystal defects from atomistic simulation data , 2010 .

[29]  Behrouz Shiari,et al.  Multiscale simulation of material removal processes at the nanoscale , 2007 .

[30]  Li Yan,et al.  Misfit dislocation network in Cu/Ni multilayers and its behaviors during scratching , 2007 .

[31]  T. X. Yu,et al.  The difference of phase distributions in silicon after indentation with Berkovich and spherical indenters , 2005 .

[32]  B. Cantor,et al.  Microstructural development in equiatomic multicomponent alloys , 2004 .

[33]  T. Shun,et al.  Nanostructured High‐Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes , 2004 .

[34]  K. Jacobsen,et al.  A Maximum in the Strength of Nanocrystalline Copper , 2003, Science.

[35]  J. Delhommelle,et al.  Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation , 2001 .

[36]  N. Chandrasekaran,et al.  Finite element simulation of plane strain plastic–elastic indentation on single-crystal silicon , 2001 .

[37]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[38]  W. Goddard,et al.  UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations , 1992 .