Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag

An Ag–Ni semi-empirical potential was developed to simulate the segregation of Ni solutes at Ag grain boundaries (GBs). The potential combines a new Ag potential fitted to correctly reproduce the stable and unstable stacking fault energies in this metal and the existing Ni potential from Mendelev et al (2012 Phil. Mag. 92 4454–69). The Ag–Ni cross potential functions were fitted to ab initio data on the liquid structure of the Ag80Ni20 alloy to properly incorporate the Ag–Ni interaction at small atomic separations, and to the Ni segregation energies at different sites within a high-energy Σ9 (221) symmetric tilt GB. By deploying this potential with hybrid Monte Carlo/molecular dynamics simulations, it was found that heterogeneous segregation and clustering of Ni atoms at GBs and twin boundary defects occur at low Ni concentrations, 1 and 2 at%. This behavior is profoundly different from the homogeneous interfacial dispersion generally observed for the Cu segregation in Ag. A GB transformation to amorphous intergranular films was found to prevail at higher Ni concentrations (10 at%). The developed potential opens new opportunities for studying the selective segregation behavior of Ni solutes in interface-hardened Ag metals and its effect on plasticity

Ideal maximum strengths and defect-induced softening in nanocrystalline-nanotwinned metals

Strengthening of metals through nanoscale grain boundaries and coherent twin boundaries is manifested by a maximum strength—a phenomenon known as Hall–Petch breakdown. Different softening mechanisms are considered to occur for nanocrystalline and nanotwinned materials. Here, we report nanocrystalline-nanotwinned Ag materials that exhibit two strength transitions dissimilar from the above mechanisms. Atomistic simulations show three distinct strength regions as twin spacing decreases, delineated by positive Hall–Petch strengthening to grain-boundary-dictated (near-zero Hall–Petch slope) mechanisms and to softening (negative Hall–Petch slope) induced by twin-boundary defects. An ideal maximum strength is reached for a range of twin spacings below 7 nm. We synthesized nanocrystalline-nanotwinned Ag with hardness 3.05 GPa—42% higher than the current record, by segregating trace concentrations of Cu impurity (\u3c1.0 weight (wt)%). The microalloy retains excellent electrical conductivity and remains stable up to 653 K; 215 K better than for pure nanotwinned Ag. This breaks the existing trade-off between strength and electrical conductivity, and demonstrates the potential for creating interface-dominated materials with unprecedented mechanical and physical properties

Atomic mechanism of shear localization during indentation

Shear localization is an important mode of deformation in nanocrystalline metals. However, it is very difficult to verify the existence of local shear planes in nanocrystalline metals experimentally. Sharp indentation techniques may provide novel opportunities to investigate the effect of shear localization at different length scales, but the relationship between indentation response and atomic-level shear band formation has not been fully addressed. This paper describes an effort to provide direct insight on the mechanism of shear localization during indentation of nanocrystalline metals from atomistic simulations. Molecular statics is performed with the quasi-continuum method to simulate the indentation of single crystal and nanocrystalline Al with a sharp cylindrical probe. In the nanocrystalline regime, two grain sizes are investigated, 5 nm and 10 nm. We find that the indentation of nanocrystalline metals is characterized by serrated plastic flow. This effect seems to be independent of the grain size. Serration in nanocrystalline metals is found to be associated with the formation of shear bands by sliding of aligned interfaces and intragranular slip, which results in deformation twinning

Nanoindentation and plasticity in nanocrystalline Ni nanowires: A case study in size effect mitigation

We examine the processes of spherical indentation and tension in Ni nanowires and thin films containing random distributions of nanoscale grains by molecular dynamics simulations. It is shown that the resistance to nanoindentation of nanocrystalline Ni nanowires with diameters of 12 and 30 nm tends not to depend on the wire diameter and free surfaces, contrary to nanoindentation in single-crystalline nanowires. Accommodation of plastic deformation by grain boundary sliding suggests a mitigation strategy for sample boundary effects in nanoscale plasticity

Quasicontinuum study of incipient plasticity under nanoscale contact in nanocrystalline aluminum

Atomistic simulations using the quasicontinuum method are performed to examine the mechanical behavior and underlying mechanisms of surface plasticity in nanocrystalline aluminum with a grain diameter of 7 nm deformed under wedge-like cylindrical contact. Two embedded-atom method potentials for Al, which mostly differ in their prediction of the generalized stacking and planar fault energies, and grain boundary (GB) energies, are used and characterized. The simulations are conducted on a randomly oriented microstructure with 〈1 1 0〉-tilt GBs. The contact pressure–displacement curves are found to display significant flow serration. We show that this effect is associated with highly localized shear deformation resulting from one of three possible mechanisms: (1) the emission of partial dislocations and twins emanating from the contact interface and GBs, along with their propagation and intersection through intragranular slip, (2) GB sliding and grain rotation and (3) stress-driven GB migration coupled to shear deformation. Marked differences in mechanical behavior are observed, however, as a function of the interatomic potential. We find that the propensity to localize the plastic deformation at GBs via interface sliding and coupled GB migration is greater in the Al material presenting the lowest predicted stacking fault energy and GB energy. This finding is qualitatively interpreted on the basis of impurity effects on plastic flow and GB-mediated deformation processes in Al

Deformation of nanocrystalline metals under nanoscale contact

The nanoindentation of a columnar grain boundary (GB) network in nanocrystalline Al has been examined by atomistic simulation. Our intent was to gain fundamental understanding on the relationship between structure evolution at GBs and incipient plasticity for indenter tips significantly larger than the average grain size. The nanoindentation simulations were performed by quasicontinuum method at zero temperature. A GB network made of vicinal and high-angle \u3c110\u3e tilt GBs was produced by generating randomly-oriented 5-nm grains at the surface of a 200 nm-thick film. The major findings of this investigation are that (1) nanocrystalline GB networks profoundly impact on the nanoindentation response and cause significant softening effects at the tip/surface interface; (2) GB movement and deformation twins are found to be the predominant deformation modes in columnar Al, in association with shear band formation by GB sliding and intragranular slip, and crystal growth by grain rotation and coalescence; and (3) the cooperative grain deformation behavior is driven by the redistribution of atomic shear stress gradients between grains

Grain growth behavior at absolute zero during nanocrystalline metal indentation

The authors show using atomistic simulations that stress-driven grain growth can be obtained in the athermal limit during nanocrystalline aluminum indentation. They find that the grain growth results from rotation of nanograins and propagation of shear bands. Together, these mechanisms are shown to lead to the unstable migration of grain boundaries via process of coupled motion. An analytical model is used to explain this behavior based on the atomic-level shear stress acting on the interfaces during the shear band propagation. This study sheds light on the atomic mechanism at play during the abnormal grain coarsening observed at low temperature in nanocrystalline metals

Multiscale Modeling of Contact-induced Plasticity in Nanocrystalline Metals

We examine the processes of spherical indentation and tension in Ni nanowires and thin films containing random distributions of nanoscale grains by molecular dynamics simulations. It is shown that the resistance to nanoindentation of nanocrystalline Ni nanowires with diameters of 12 and 30 nm tends not to depend on the wire diameter and free surfaces, contrary to nanoindentation in single-crystalline nanowires. Accommodation of plastic deformation by grain boundary sliding suggests a mitigation strategy for sample boundary effects in nanoscale plasticity

Grain boundary structure evolution in nanocrystalline Al by nanoindentation simulations

The nanoindentation of a columnar grain boundary (GB) network in nanocrystalline Al has been examined by atomistic simulation. The goal of this study was to gain fundamental understanding on the relationship between structure evolution at GBs and incipient plasticity for indenter tips significantly larger than the average grain size. The nanoindentation simulations were performed by quasicontinuum method at zero temperature. A GB network made of vicinal and high-angle \u3c110\u3e tilt GBs was produced by generating randomly-oriented 5-nm grains at the surface of a 200 nm-thick film of Al. The major findings of this investigation are that (1) nanocrystalline GB networks profoundly impact on the nanoindentation response and cause significant softening effects at the tip/surface interface; (2) GB movement and deformation twins are found to be the predominant deformation modes in columnar Al, in association with shear band formation by GB sliding and intragranular slip, and crystal growth by grain rotation and coalescence; and (3) the cooperative processes during plastic deformation are dictated by the atomic-level redistribution of principal shear stresses in the material

Molecular dynamics study of crystal plasticity during nanoindentation in Ni nanowires

Molecular dynamics simulations were performed to gain fundamental insight into crystal plasticity, and its size effects in nanowires deformed by spherical indentation. This work focused on \u3c111\u3e-oriented single-crystal, defect-free Ni nanowires of cylindrical shape with diameters of 12 and 30 nm. The indentation of thin films was also comparatively studied to characterize the influence of free surfaces in the emission and absorption of lattice dislocations in single-crystal Ni. All of the simulations were conducted at 300 K by using a virtual spherical indenter of 18 nm in diameter with a displacement rate of 1 m·s−1. No significant effect of sample size was observed on the elastic response and mean contact pressure at yield point in both thin films and nanowires. In the plastic regime, a constant hardness of 21 GPa was found in thin films for penetration depths larger than 0.8 nm, irrespective of variations in film thickness. The major finding of this work is that the hardness of the nanowires decreases as the sample diameter decreases, causing important softening effects in the smaller nanowire during indentation. The interactions of prismatic loops and dislocations, which are emitted beneath the contact tip, with free boundaries are shown to be the main factor for the size dependence of hardness in single-crystal Ni nanowires during indentation