Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability

Domínguez-Gutiérrez, F.J.; Papanikolaou, Stefanos; Esfandiarpour, A.; Sobkowicz, Paweł; Alava, Mikko J.

doi:10.1016/j.msea.2021.141912

Cited by 31 publications

(18 citation statements)

References 41 publications

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“…Because the bearings of aero-engine work for a long time under high temperatures, high pressure, and extreme working conditions of oil, some mechanical properties at normal temperatures cannot explain the real working conditions [ 55 ]. Therefore, it is necessary to explore the mechanical properties of M50 under high temperatures [ 56 ], which can provide a reference for the hardness design of the bearing. We used a diamond indenter with a radius of 100 Å and a temperature range of 300 K–800 K to conduct nanoindentation simulation on the M50 bearing steel model.…”

Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel

Yang

Wei³

et al. 2023

Materials

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M50 bearing steel has great potential for applications in the field of aerospace engineering, as it exhibits outstanding mechanical and physical properties. From a microscopic point of view, bearing wear originates from the microscopic region of the contact interface, which usually only contains hundreds or even several atomic layers. However, the existing researches seldom study the wear of M50 bearing steel on the microscopic scale. This study explored the atomic-scale modeling method of M50 bearing steel. Then molecular dynamics simulations of nanoindentation on the M50 bearing steel model were carried out to study the size effect of the mechanical behaviors. The simulation results show that with the change in the radius of the diamond indenter in the nanoindentation simulation, the calculated nanohardness decreases. According to the size effect, when the indentation radius is 200 nm, the hardness obtained by the simulation is about 9.26 GPa, and that of the M50 sample measured by the nanoindentation is 10.4 GPa. Then nanoindentation simulations were carried out at different temperatures. The main bearings of aero-engines generally work at 300–500 degrees Celsius. When the simulated temperature was increased from 300 K to 800 K, the hardness of the model decreased by 15%, and the model was more prone to plastic deformation. In this study, a new molecular dynamics modeling method for M50 bearing steel was proposed, and then nanoindentation simulation was carried out, and the nanoindentation experiment verified the correctness of the model. These results are beneficial to the basic understanding of the mechanical performance of M50 bearing steel.

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Section: Resultsmentioning

confidence: 99%

Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel

Yang

Wei³

et al. 2023

Materials

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“…We apply MD simulations through a NVE statistical thermodynamic ensemble to emulate experimental nanoindentation test, where the velocity Verlet algorithm is implemented. Periodic boundary conditions are set on the x and y axes to simulate an infinite surface, while the z orientation contains a fixed bottom boundary and a free top boundary in all MD simulations 21 . We first defined the initial W sample by a size of 31.28 x, 32.50 ŷ and 35.58 ẑ with 2 293 200 W atoms followed by a process of energy optimization and equilibration for 100 ps with a Langevin thermostat at 300 K and a time constant of 100 fs 21 .…”

Section: Methodsmentioning

confidence: 99%

“…Periodic boundary conditions are set on the x and y axes to simulate an infinite surface, while the z orientation contains a fixed bottom boundary and a free top boundary in all MD simulations 21 . We first defined the initial W sample by a size of 31.28 x, 32.50 ŷ and 35.58 ẑ with 2 293 200 W atoms followed by a process of energy optimization and equilibration for 100 ps with a Langevin thermostat at 300 K and a time constant of 100 fs 21 . This is done until the system reaches a homogeneous sample temperature and pressure profile with a density of 19.35 g/cm3 which similar to experimental value.…”

Section: Methodsmentioning

confidence: 99%

Atomistic simulations of nanoindentation in single crystalline tungsten: The role of interatomic potentials

Domínguez-Gutiérrez¹,

Naghdi²,

Papanikolaou³

et al. 2022

Preprint

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The design of the next generation of nuclear fusion machines needs efficient Plasma Facing materials (PFMs) that can withstand extreme operating conditions due to the direct interaction with the fusion plasma, and BCC metals can fulfill these requirements, in particular tungsten. However, the understanding of the behavior of these materials at extreme operating conditions, such as irradiation and high temperatures, also depends on the capacity for efficient molecular simulations using appropriate interatomic potentials. In this work, we perform Molecular dynamics (MD) simulations to emulate experimental nanoindentation tests of crystalline pure [111] W by two different Embedded Atom Method(EAM)-based interatomic potentials for describing the interaction of W-W and W-H/W-W, respectively. The characterization of W mechanical properties is done by a detailed analysis of the dislocation nucleation and evolution during the early stages of the elastic to plastic deformation transition. Results leads to similarities between load displacements curves and pileup formation for both MD potentials. However, a discrepancy is observed in the dislocation dynamics and stacking fault formation mechanism during nanoindentation, that is attributed to the difference of lattice constants, thus the Burgers vector magnitude, being directly related to stacking fault and dislocation energies.

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“…An atomistic computational model is applied to emulate nanoindentation test of pure crystalline nickel and equiatomic CSAs: NiFe, NiFeCr, NiFe-CrCo, and Cantor NiFeCrCoMn alloys by the Largescale Atomic/Molecular Massively Parallel Simulator (LAMMPS) [25] and interatomic potentials reported by Choi et al [19]; which are based on the second Nearest Neighbor Modified Embedded Atom Method (2NN-MEAM). MD simulations first start by defining the initial energy optimized Ni sample and equilibrated for 100 ps with a Langevin thermostat at 300 K and a time constant of 100 fs [26]. This is done until the system reaches a homogeneous sample temperature and pressure profile, at a density of 8.78 g/cm 3 .…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Multiscale nanoindentation modeling of concentrated solid solutions: A continuum plasticity model

Frydrych¹,

Domínguez-Gutiérrez²,

Alava³

et al. 2022

Preprint

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Recently developed single-phase concentrated solid-solution alloys (CSAs) contain multiple elemental species in high concentrations with different elements randomly arranged on a crystalline lattice. These chemically disordered materials present excellent physical properties, including hightemperature thermal stability and hardness, with promising applications to industries at extreme operating environments. The aim of this paper is to present a continuum plasticity model accounting for the first time for the behaviour of a equiatomic five-element CSA, that forms a face-centered cubic lattice. The inherent disorder associated with the lattice distortions caused by an almost equiatomic distribution of atoms, is captured by a single parameter α that quantifies the relative importance of an isotropic plastic contribution to the model. This results in multiple plasticity mechanisms that go beyond crystallographic symmetry-based ones, common in the case of conventional single element metals. We perform molecular dynamics simulations of equiatomic CSAs: NiFe, NiFeCr, NiFeCrCo, and Cantor alloys to validate the proposed continuum model which is implemented in the finite element method and applied to model nanoindentation tests for three different crystallographic orientations. We obtain the representative volume element model by tracking the combined model yield surface.

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Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability

Cited by 31 publications

References 41 publications

Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel

Molecular Dynamics Simulation on Nanoindentation of M50 Bearing Steel

Atomistic simulations of nanoindentation in single crystalline tungsten: The role of interatomic potentials

Multiscale nanoindentation modeling of concentrated solid solutions: A continuum plasticity model

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