Simulated nanoindentation into single-phase fcc Fe[Formula: see text]Ni[Formula: see text] alloys predicts maximum hardness for equiatomic stoichiometry.

We investigate by molecular dynamics simulation the mechanical behavior of concentrated alloys under nanoindentation for the special example of single-phase fcc Fe[Formula: see text]Ni[Formula: see text] alloys. The indentation hardness is maximum for the equiatomic alloy, [Formula: see text]. This finding is in agreement with experimental results on the strength of these alloys under uniaxial strain. We explain this finding with the increase of the unstable stacking fault energy in the alloys towards [Formula: see text]. With increasing Fe content, loop emission from the plastic zone under the indenter becomes less pronounced and the plastic zone features a larger fraction of screw dislocation segments; simultaneously, the length of the dislocation network and the number of atoms in the stacking faults generated in the plastic zone increase. However, the volume of twinned regions in the plastic zone is highest for the elemental solids and decreases for the alloys. This feature is explained by the fact that twinning proceeds by the glide of dislocations on adjacent parallel lattice planes; this concerted motion is less efficient in the alloys. Finally, we find that surface imprints show increasing pile-up heights with increasing Fe content. The present results will be of interest for hardness engineering or generating hardness profiles in concentrated alloys.

Deformation and failure of the CrCoNi medium-entropy alloy subjected to extreme shock loading.

The extraordinary work hardening ability and fracture toughness of the face-centered cubic (fcc) high-entropy alloys render them ideal candidates for many structural applications. Here, the deformation and failure mechanisms of an equiatomic CrCoNi medium-entropyalloy (MEA) were investigated by powerful laser-driven shock experiments. Multiscale characterization demonstrates that profuse planar defects including stacking faults, nanotwins, and hexagonal nanolamella were generated during shock compression, forming a three-dimensional network. During shock release, the MEA fractured by strong tensile deformation and numerous voids was observed in the vicinity of the fracture plane. High defect populations, nanorecrystallization, and amorphization were found adjacent to these areas of localized deformation. Molecular dynamics simulations corroborate the experimental results and suggest that deformation-induced defects formed before void nucleation govern the geometry of void growth and delay their coalescence. Our results indicate that the CrCoNi-based alloys are impact resistant, damage tolerant, and potentially suitable in applications under extreme conditions.

Probing the Mechanical Properties of Porous Nanoshells by Nanoindentation.

In this contribution, we present a study of the mechanical properties of porous nanoshells measured with a nanoindentation technique. Porous nanoshells with hollow designs can present attractive mechanical properties, as observed in hollow nanoshells, but coupled with the unique mechanical behavior of porous materials. Porous nanoshells display mechanical properties that are dependent on shell porosity. Our results show that, under smaller porosity values, deformation is closely related to the one observed for polycrystalline and single-crystalline nanoshells involving dislocation activity. When porosity in the nanoparticle is increased, plastic deformation was mediated by grain boundary sliding instead of dislocation activity. Additionally, porosity suppresses dislocation activity and decreases nanoparticle strength, but allows for significant strain hardening under strains as high as 0.4. On the other hand, Young's modulus decreases with the increase in nanoshell porosity, in agreement with the established theories of porous materials. However, we found no quantitative agreement between conventional models applied to obtain the Young's modulus of porous materials.

Constitutive description of skin dermis: Through analytical continuum and coarse-grained approaches for multi-scale understanding.

Although there are many successful descriptions of the mechanical response of dermis at different levels of complexity and incorporating varying degrees of the physical phenomena involved in deformation, observations indicate that the unraveling of fibers involves a complex three-dimensional process in which they interact in ways that resemble a braided pattern. Here we develop two complementary treatments to gain a better understanding of the mechanical response of dermis: a) an analytical treatment incorporating fibril stiffness, interfibrillar frictional sliding, and the effect of lateral fibers on the extension of a primary fiber; b) a coarse-grained molecular dynamics model comprised of an array of parallel curved fibrils simulating a fiber. Interfibrillar frictional sliding and stiffness are also captured. Both analytical and molecular dynamics models operate at a scale compatible with the wavelength of collagen fibers (~10 µm). The constitutive description presented here incorporates important physical processes taking place during deformation of dermis and thus represents an advance in our understanding of these phenomena. STATEMENT OF SIGNIFICANCE: Microstructural observations of the dermis of skin during tensile deformation indicate that the unraveling of fibers involves a complex three-dimensional process which replicates the effects of braiding. Two complementary constitutive modeling treatments were developed to gain a better understanding of the mechanical response of dermis: an analytical treatment incorporating fibril stiffness, interfibrillar sliding, and the effect of transverse fibers; and a coarse-grained molecular dynamics model describing the fibril bundling effect. An important novel aspect of the current contribution is the recognition that tridimensional collagen fiber arrangements play an important role in the mechanical response. The constitutive description presented here incorporates physical processes taking place during deformation of the dermis and thus represents an advance in our understanding of these phenomena.

Uniaxial-deformation behavior of ice I h as described by the TIP4P/Ice and mW water models.

Using molecular dynamics simulations, we assess the uniaxial deformation response of ice I h as described by two popular water models, namely, the all-atom TIP4P/Ice potential and the coarse-grained mW model. In particular, we investigate the response to both tensile and compressive uniaxial deformations along the [0001] and [ 0 1 ¯ 10 ] crystallographic directions for a series of different temperatures. We classify the respective failure mechanisms and assess their sensitivity to strain rate and cell size. While the TIP4P/Ice model fails by either brittle cleavage under tension at low temperatures or large-scale amorphization/melting, the mW potential behaves in a much more ductile manner, displaying numerous cases in which stress relief involves the nucleation and subsequent activity of lattice dislocations. Indeed, the fact that mW behaves in such a malleable manner even at strain rates that are substantially higher than those applied in typical experiments indicates that the mW description of ice I h is excessively ductile. One possible contribution to this enhanced malleability is the absence of explicit protons in the mW model, disregarding the fundamental asymmetry of the hydrogen bond that plays an important role in the nucleation and motion of lattice dislocations in ice I h .

Nanoindentation of hcp metals: a comparative simulation study of the evolution of dislocation networks.

Using molecular dynamics simulation, we study the nanoindentation of three hcp metals: Mg, Ti, and Zr. Both the basal and two prismatic surface planes are considered. We focus on the characterization of the plasticity generated in the crystal. The similarities to, and the differences from, the behavior of the more commonly investigated fcc and bcc metals are highlighted. We find that hcp metals show a larger variety than the fcc and bcc metals studied up until now. The prolific emission of prismatic loops can lead to extended plastic zones. The size of the plastic zone is quantified by the ratio f of the plastic zone radius to the radius of the contact area. We find values of between 1.6 (an almost collapsed zone) and >5; in the latter case, complex dislocation networks build up which are extended in the direction of easy glide.