Ioannis N. Mastorakos

Deformation mechanisms and strength in nanoscale multilayer metallic composites with coherent and incoherent interfaces

We investigate the deformation behavior of bimetallic and trimetallic nanoscale multilayer metallic composites under biaxial loading using molecular dynamics. Three types of structures were studied: (a) Cu–Ni fcc/fcc bilayer, (b) Cu–Nb fcc/bcc bilayer, and (c) Ni–Cu–Nb fcc/fcc/bcc trilayer. A configuration with a dislocation structure inside is generated by initially loading a perfect structure to a high strain to nucleate dislocations, then completely unloading it and loading it again. The comparison between the deformation behavior of bilayer and trilayer structures revealed that the Cu–Ni is more ductile, the Cu–Nb is stronger, and the trilayer structure exhibits both high strength and ductility.

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,...

Determination of Dislocation Interaction Strengths Using Discrete Dislocation Dynamics of Curved Dislocations

In latent interactions of dislocations, junction formation is one of the most important phenomena that contribute to the evolution of strength. In this work, the latent hardening coefficients for pure aluminum are estimated using 3D multiscale dislocation dynamics program (MDDP). Three well-known junction configurations, namely, the Hirth lock, the glissile junction, and the Lomer lock, are studied using 3D discrete dislocation dynamics simulations. The evolution of strength is discussed as a function of the resolved shear stress (RSS) and the number of junctions for the three junctions investigated. Hirth lock and Lomer lock are found to be the weakest and strongest junctions, respectively. Collinear reaction of dislocations does not form a junction but causes a higher strength than a Lomer lock. Quantitative and qualitative results are compared with those found in the literature.

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. [DOI: 10.1115/1.4023672]

Precipitate strengthening in nanostructured metallic material composites

Nanostructured metallic material (NMM) composites are a new class of materials that exhibit high structural stability, mechanical strength, high ductility, toughness and resistance to fracture and fatigue; these properties suggest that these materials can play a leading role in the future micromechanical devices. However, before those materials are put into service in any significant applications, many important fundamental issues remain to be understood. Among them, is the question of the strengthening of NMM using second phase particles and if the addition of precipitates will strengthen the structures in the same manner as in bulk crystalline solids. This issue is addressed in this work by performing molecular dynamics simulations on NMM with precipitates of various sizes and comparing the results with the same structure without precipitates. In this view, Cu/Nb bilayer thin films with spherical Nb particles inside the Cu layer were examined using molecular dynamics simulations and show a significant improvement on their mechanical behavior, compared to similar structures without particles. Furthermore, an analytical model is developed that explains the strengthening behavior of an NMM that has precipitates inside one layer. The theoretical results show a qualitative agreement with the finding of the atomistic simulations.

Pseudoelastic behavior of Cu-Ni composite nanowires

We investigate the pseudoelastic behavior at room temperature of composite nanowires using molecular dynamics simulations. The nanowires are composed of a nickel core surrounded by a copper shell, leading to high coherency stresses. The coherency and surface stresses cause the nanowires to undergo a lattice reorientation, by twinning, from ⟨001⟩ to ⟨110⟩ during relaxation. Nanowires of different cross-sectional areas (varying from 2.17×2.17 up to 2.9×2.9 nm2) were studied. In all cases, under tensile loading, the nanowires reorient to ⟨001⟩ and then under unloading reorient back to ⟨110⟩, thus exhibiting pseudoelastic behavior. This behavior is more pronounced in composite nanowires with a coherent interface than for single crystal nanowires.

Muitiscale modeling of irradiation induced hardening in a-Fe, Fe-Cr and Fe-Ni systems

Structural materials in the new Generation IV reactors will operate in harsh radiation conditions coupled with high levels of hydrogen and helium production, thus experiencing severe degradation of mechanical properties. The development of structural materials for use in such a hostile environment is predicated on understanding the underlying physical mechanisms responsible for microstructural evolution along with corresponding dimensional instabilities and mechanical property changes. As the phenomena involved are very complex and span in several length scales, a multiscale approach is necessary in order to fully understand the degradation of materials in irradiated environments. The purpose of this work is to study the behavior of Fe systems (namely a-Fe, Fe-Cr and Fe-Ni) under irradiation using both Molecular Dynamics (MD) and Dislocation Dynamics (DD) simulations. Critical information is passed from the atomistic (MD) to the microscopic scale (DD) in order to study the degradation of the material under examination. In particular, information pertaining to the dislocation-defects (such as voids, helium bubbles and prismatic loops) interactions is obtained from MD simulations. Then this information is used by DD to simulate large systems with high dislocation and defect densities.

Precipitation strengthening in nanocomposite Cr/Cu–Cr multilayer films

Precipitation strengthening in nanostructured metallic multilayer (NMM) films of Cr/Cu–Cr was studied using nanoindentation and electron microscopy. Magnetron-sputtered NMM films having layer thicknesses of 10, 20 and 30 nm were prepared at room temperature (RT) and 100 °C. Some of the RT-deposited films were annealed at 100 °C for 30 min. Cr was introduced in the Cu–Cr layers by using a Cu–Cr target (95 at.% – 5 at.%) target. A significant increase in nanoindentation hardness was observed in the Cr/Cu–Cr. A reduction of hardness dependence on layer thickness was also observed in the Cr/Cu–Cr, such that sample having a layer thickness of 30 nm provides the equivalent strength of a 10/10 nm Cr/Cu. Uniformly distributed Cr particles in the Cu–Cr layers are key strengthening features in these new Cr/Cu–Cr NMM films. A single dislocation-based model was used to correlate the observed mechanical behaviours and microstructure. The model predicts similar trend observed from the experimental results, suggesting that the higher strength in Cr/Cu–Cr is likely the result of dislocation movement impediment due to Cr precipitates in the Cu–Cr layers.

Two- and Three-Dimensional EBSD Measurement of Dislocation Density in Deformed Structures

Electron backscatter diffraction (EBSD) techniques have been used to measure the dislocation density tensor for various materials. Orientation data are typically obtained over a planar array of measurement positions and the minimum dislocation content required to produce the observed lattice curvature is calculated as the geometrically necessary (or excess) dislocation density. The present work shows a comparison of measurements in two-dimensions and three-dimensions using a dual beam instrument (focused ion beam, electron beam) to obtain the data. The two-dimensional estimate is obviously lower than that obtained from three-dimensional data since the 2D analysis necessarily assumes that the third dimension has no curvature in the lattice. Effects of the free-surface on EBSD measurements are discussed in conjunction with comparisons against X-ray microdiffraction experiments and a discrete dislocation dynamics model. It is observed that the EBSD measurements are sensitive to free-surface effects that may yield dislocation density observations that are not consistent with that of the bulk material.

Treating internal surfaces and interfaces in discrete dislocation dynamics

Abstract The treatment of coherent interfaces and cracks is discussed in the framework of dislocation dynamics (DD). In the case of interfaces, we use DD to study dislocation interactions in nanoscale bimetallic laminates, and to predict their structure after relaxation and during loading. In agreement with experimental observations, our discrete dynamics simulations show that dislocation structure develops only at the interface between coherent layers leaving layers’ interior dislocation-free. The main dislocation mechanism at this length scale is Oworan bowing of threading dislocations confined to their respective layers by the sign-alternating coherency stress field in the layers. Slip transmission across the interfaces marks the end of the confined slip regime, hence, the breakdown of the interfaces and macroscopic yielding of these structures. In the case of crack, its long-range and singular stress field is determined by modeling the crack as continuous distribution of dislocation loops. The traction boundary condition to be satisfied at the crack surface, results into a singular integral equation of the first kind that is solved numerically. The model is integrated with the DD technique to investigate the behavior of a specimen containing cracks of different shapes under fatigue. The results are compared with the behavior of an uncracked specimen and conclusions are extracted. Extension of this crack treatment methodology to account for their presence at interfaces, all within the frame dislocations dynamics, opens the door for a more realistic approach to a wide range of interfaces-related problems.