Related papers: Predictive Crystal Plasticity Modeling of Single C…
In this paper, we investigate plasticity in irradiated FeCrAl nanopillars using discrete dislocation dynamics simulations (DDD), with comparisons to transmission electron microscopic (TEM) in situ tensile tests of ion and neutron irradiated…
We propose a theoretical framework to predict the deformation mechanism of the {\gamma}-TiAl single crystal without lattice defects by combining the generalized stacking fault energy and the Schmid factor. Our theory is validated against an…
Predicting the strength of materials requires considering various length and time scales, striking a balance between accuracy and efficiency. Peierls stress measures material strength by evaluating dislocation resistance to plastic flow,…
The growth morphology and the effects of surface reconstruction/relaxation of the habit faces on the crystal morphology of urea crystal are investigated from first principle using the Hartman-Perdok approach. A procedure has been developed…
Constructing a quantum description of crystals from scattering experiments is of paramount importance to explain their macroscopic properties and to evaluate the pertinence of theoretical ab-initio models. While reconstruction methods of…
Griffith thermodynamic energy balance is employed to analyze cleavage phenomenon from atomic level. Results show that the cleavage toughness, the strain energy release rate, and the surface energy can be defined by the bond strength (the…
When a material is subjected to an applied stress, the material will experience recoverable elastic deformation followed by permanent plastic deformation at the point when the applied stress exceeds the yield stress of the material.…
We report growth of single crystals of the non-magnetic metallic delafossite PdRhO_{2}, comparing the results from three different methods. Complete crystallographic data were obtained from single crystal X-ray diffraction, and electronic…
A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and…
We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the Embedded Atom…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
We conduct dislocation dynamics (DD) simulations of Fe periodic single crystals under tensile load at several high strain rates and temperatures. The simulations are enabled by the recent development of temperature-dependent dislocation…
This work introduces a model for large-strain, geometrically nonlinear elasto-plastic dynamics in single crystals. The key feature of our model is that the plastic dynamics are entirely driven by the movement of dislocations, that is,…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
We focus on the crystal lattice ideal orientations, also referred to as preferred or attractor orientations, in crystalline materials, and how they can be used to predict the final texture of polycrystals after manufacturing processes. The…
The efforts associated with parametrization of continuum-based models for crystal plasticity are a significant obstacle for the routine use of these models in materials science and engineering. While phenomenological constitutive…
In the framework of the suggested in [arxiv:1803.08247 [cond-mat.mtrl-sci]] statistical theory of the equilibrium flow stress, including yield strength, ${\sigma}_y$, of polycrystalline materials under quasi-static (in case of tensile…
A new model has been developed to estimate the flow stress under hot deformation conditions up to the peak of the stress-strain curves. The model is constructed on the basis of the general form of sine functions by introducing an additional…
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications. Despite considerable ongoing research efforts, crystal…