Atomistic Simulations Of Nanoindentation Research Articles

Grain refinement induced by grain boundary segregation in FeNiCrCoCu high-entropy alloys using molecular dynamics simulation of nanoindentation

Atomistic simulation of nanoindentation is performed to investigate the effect of Cu segregation at grain boundaries (GBs) on the mechanical properties of FeNiCrCoCu high-entropy alloys. Initially, a combined Monte Carlo and Molecular dynamics simulation technique is adopted to generate the models with Cu segregation, and further the cases of random Cu distribution are considered for the purpose of comparision. The dislocation density, shear strain and GB behavior in the process of nanoindentation are analyzed in detail. The results reveal that the Cu segregation at GBs leads to superiority in hardness, strength, and stiffness. Dislocation analysis shows that the sessile dislocation density is higher at the initial state for the segregation sample, while dislocation nucleation and movements are suppressed so that dislocation-mediated plasticity is weakened. Furthermore, microrotation analysis during the nanoindentation process indicates that segregation of Cu pins the GBs, thereby inhibiting GB rotation and consequently weakening GB-mediated plastic deformation. In this case, grain refinement is observed, and in good agreement with experiment results. Overall, this study provides insights into the influence of GB segregation of Cu on the mechanical properties and deformation response of FeNiCrCoCu HEAs, and highlights the importance of GB composition for tailoring high-strength materials.

Nanohardness from First Principles with Active Learning on Atomic Environments.

We propose a methodology for the calculation of nanohardness by atomistic simulations of nanoindentation. The methodology is enabled by machine-learning interatomic potentials fitted on the fly to quantum-mechanical calculations of local fragments of the large nanoindentation simulation. We test our methodology by calculating nanohardness, as a function of load and crystallographic orientation of the surface, of diamond, AlN, SiC, BC2N, and Si and comparing it to the calibrated values of the macro- and microhardness. The observed agreement between the computational and experimental results from the literature provides evidence that our method has sufficient predictive power to open up the possibility of designing materials with exceptional hardness directly from first principles. It will be especially valuable at the nanoscale where the experimental measurements are difficult, while empirical models fitted to macrohardness are, as a rule, inapplicable.

Mechanical Instabilities in Perfect Crystals: From Dislocation Nucleation to Bucklinglike Modes

We perform atomistic simulations of nanoindentation on Lennard–Jones 2D hexagonal crystals. In this work, we find a new spatially extended buckling-like mode of instability, which competes with the previously known instability governed by dislocation-dipole nucleation. The geometrical parameters governing these instabilities are the lattice constant, a, the radius of curvature of the indenter, R, and the thickness of the indenter layer, Ly. Whereas dislocation nucleation is a saddle-node bifurcation governed by R/a, the buckling-like instability is a pitchfork bifurcation (like classical Euler buckling) governed by R/Ly. The two modes of instability exhibit strikingly different behaviors after the onset of instability. The dislocation nucleation mode results in a stable final configuration containing a surface step and a stable dislocation at some depth beneath the surface, while the buckling modes are always followed immediately by subsequent nucleation of many dislocation dipoles. We show that this subsequent dislocation nucleation is also observed immediately after buckling in free standing rods, but only for rods which are of sufficiently wide aspect ratio, while thinner rods exhibit stable buckling followed only later by dislocation nucleation in the buckled state. Finally, we study the utility of several recently proposed local and quasi-local stability criteria in detecting the buckling mode. We find that the so-called Λ criterion, based on the stability of a representative homogeneously deformed lattice, is surprisingly useful in detecting the transition from dislocation-type instability to buckling-type instability.

Atomistic simulation of nanoindentation on incipient plasticity and dislocation evolution in γ/γ′ phase with interface and void

Nanoindentation of γ/γ′ phase in Ni-based single crystal alloy is simulated by the molecular dynamics method. The perfect γ/γ′ phase model and the defective model with a void in the γ phase are researched respectively. Center-symmetry parameter is used to analyze the incipient plasticity and the dislocation evolution during the nanoindentation process. The results show that the incipient plasticity begins with the nucleation of dislocations in both two models. However, there are some different phenomena between the two models. Firstly, the elasticity stage of the defective model is much shorter than the perfect model since the presence of a void and the decrease of indentation load in the defective model is much more conspicuous. Secondly, the nucleation of new dislocations in the defective model is later than in the perfect model as the collapse of the void consumes the accumulated strain energy. Moreover, the stacking faults form at the indentation depth 1.32nm in the perfect model while no stacking faults are found at the same indentation depth in the defective model. At last, none of dislocations moves into the γ′ phase because of the existence of the misfit dislocations in the γ/γ′ phase interface in both models. The dislocations tangle around the void in the defective model when the indentation depth arrives 1.6891nm, which causes a lower indentation load contrasting to the load of the perfect model at the same depth.

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

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.

Surface softening in metal-ceramic sliding contacts: an experimental and numerical investigation.

This study investigates the tribolayer properties at the interface of ceramic/metal (i.e., WC/W) sliding contacts using various experimental approaches and classical atomistic simulations. Experimentally, nanoindentation and micropillar compression tests, as well as adhesion mapping by means of atomic force microscopy, are used to evaluate the strength of tungsten-carbon tribolayers. To capture the influence of environmental conditions, a detailed chemical and structural analysis is performed on the worn surfaces by means of XPS mapping and depth profiling along with transmission electron microscopy of the debris particles. Experimentally, the results indicate a decrease in hardness and modulus of the worn surface compared to the unworn one. Atomistic simulations of nanoindentation on deformed and undeformed specimens are used to probe the strength of the WC tribolayer and despite the fact that the simulations do not include oxygen, the simulations correlate well with the experiments on deformed and undeformed surfaces, where the difference in behavior is attributed to the bonding and structural differences of amorphous and crystalline W-C. Adhesion mapping indicates a decrease in surface adhesion, which based on chemical analysis is attributed to surface passivation.

Atomistic Simulation on Indented Defects in Silicon

Silicon is known as one of the widely used materials in electronic fields for its excellent semiconductive characteristics. However, these characteristics are vulnerable to internal defects, which randomly exist in any materials. In the present study, defects in single crystalline silicon thin film were investigated by atomistic simulation of nano-indentation at zero temperature. The Tersoff potential and the spherical indenter were applied to the model of silicon. The symmetric axis parameter method is novelly proposed to identify defects in the diamond cubic structure. Under the nanoindentation condition, the ring slip appears close to the indentation region on the free surface and propagates along with [110]/(111). The dislocation is initiated closely to the ring slip and emitted on the (111) plane by the dissociation into two partial dislocations. It was found that the symmetric axis parameter method successfully separated the perfect dislocations, the partial dislocations and the stacking fault from perfect structure, i.e., diamond cubic structure, even though it was not able to distinguish between glide set and shuffle set dislocations.

Effect of Interfaces in the Work Hardening of Nanoscale Multilayer Metallic Composites During Nanoindentation: A Molecular Dynamics Investigation

To study the strain hardening in nanoscale multilayer metallic (NMM) composites, atomistic simulations of nanoindentation are performed on CuNi, CuNb, and CuNiNb multilayers. The load-depth data were converted to hardness-strain data that were then modeled using power law. The plastic deformation of the multilayers is closely examined. It is found that the strain hardening in the incoherent CuNb and NiNb interfaces is stronger than the coherent CuNi interface. The hardening parameters are discovered to be closely related to the density of the dislocations in the incoherent interfaces, which in turn is found to have power law dependence on two length scales: indentation depth and layer thickness. Based on these results, a constitutive law for extracting strain hardening in NMM from nanoindentation data is developed.

Deformation mechanisms, size effects, and strain hardening in nanoscale metallic multilayers under nanoindentation

The strain hardening and the related surface pile-up phenomena in CuNi, CuNb and CuNiNb nanoscale multilayered metallic (NMM) composites are investigated using atomistic simulations of nanoindentation on such multilayers with varying individual layer thickness. Using empirical load-stress and displacement-strain relations, the obtained load-depth curves were converted to hardness-strain curves which was then fitted using power law. It is found that the extent of surface pile-up is inversely related to the hardening exponent of the NMMs. Two deformations mechanisms which control the surface pile phenomenon are discovered and discussed. Furthermore, from the stress-strain data, it is found that interfaces and their types play a major role in strain hardening; the strain hardening rate increases with strain when incoherent interfaces are present. The relationship between the hardening parameters and the interfacial dislocation density as well as the relationship between interfacial density and length scales, such as layer thickness and indentation depth, are analyzed, and it is found that the hardness in these NMM has strong inverse power law dependence on the layer thickness.

Atomistic simulations of nanoindentation in the presence of vacancies

This paper investigates the effect of vacancies on dislocation nucleation in iron by means of molecular dynamics atomistic simulations at low temperatures. Increasing the vacancy concentration resulted in a decrease in the load at the onset of plasticity following a power law relationship. Dislocations did not nucleate at a vacancy in these simulations. This suggests that vacancies, even without diffusing within the solid, may impact experimental observations of dislocation nucleation using nanoindentation.

Sample boundary effect in nanoindentation of nano and microscale surface structures

Nanoindentation is a widely used technique to characterize mechanical properties of materials in small volumes. When the sample size is comparable to the indent size, the indentation-induced plastic zone can be affected by the sample boundary which may cause inaccurate interpretation of the mechanical properties. In this study, the sample boundary effect is investigated by performing experiments and atomistic simulations of nanoindentation into nano- and micro-scale Au pillars and bulk Au (0 0 1) surfaces. In experiments, a more compliant deformation is observed in pillar indentations compared to bulk Au. The elastic modulus decreases with increasing indent size over sample size ratio. Atomistic simulations are performed to gain insights on the mechanisms of pillar deformation and pillar boundary effect. The reduced modulus has a similar trend of decrease with increasing indent size over sample size ratio. Significantly different dislocation activities and dislocation interactions with the pillar boundary contribute to the lower value of the reduced modulus in the pillar indentation. The presence of the free surface would allow the dislocations to annihilate, causing a higher plastic recovery during the pillar unloading process.

Atomistic simulation and investigation of nanoindentation, contact pressure and nanohardness

Atomistic simulation of nanoindentation with spherical indenters was carried out to study dislocation structures, mean contact pressure, and nanohardness of Au and Al thin films. Slip vectors and atomic stresses were used to characterize the dislocation processes. Two different characteristics were found in the induced dislocation structures: wide-spread slip activities in Al, and confined and intact structures in Au. For both samples, the mean contact pressure varied significantly during the early stages of indentation but reached a steady value soon after the first apparent load drop. This indicates that the nanohardness of Al and Au is not affected by the indentation depth for spherical indenters, even at the atomistic scale.

Atomistic Simulations of Nanoindentation on Cu (111) with a Void

This paper employs static atomistic simulations to investigate the effect of a void on the nanoindentation of Cu(111). The simulations minimize the potential energy of the complete system via finite element formulation to identify the equilibrium configuration of any deformed state. The size and depth of the void are treated as two variable parameters. The numerical results reveal that the void disappears when the indentation depth is sufficiently large. A stress concentration is observed at the internal surface of the void in all simulations cases. The results indicate that the presence of a void has a significant influence on the nanohardness extracted from the nanoindentation tests.

Atomistic simulation of nanoindentation into copper multilayers

Atomic-scale simulations are used to examine the plastic behaviour of copper multi-layered thin films during nanoindentation tests. It is found that glide of nucleated dislocation loops and slip in the grain boundaries are the main operating deformation mechanisms in such multi-layered polycrystals. Furthermore, for a very small layer thickness, slip in the grain boundary dominates over the dislocation mediated plasticity. In order to survey the resistance of a multi-layered metal thin film to plastic deformation during nanoindentation, hardness versus penetration depth curves are plotted. Hardness curves reveal softening of multi-layer films, i.e. a reverse Hall–Petch effect is found for layer thicknesses in the nanometre range.

Static Atomistic Simulations of Nanoindentation and Determination of Nanohardness

This paper develops a nonlinear finite element formulation to analyze nanoindentation using an atomistic approach, which is conducive to observing the deformation mechanisms associated with the nanoindentation cycle. The simulation results of the current modified finite element formulation indicate that the microscopic plastic deformations of the thin film are caused by instabilities of the crystalline structure, and that the commonly used procedure for estimating the contact area in nanoindentation testing is invalid when the indentation size falls in the nanometer regime.