Related papers: A Surface Stacking Fault Energy Approach to Predic…
In the framework of nuclear energy density functional (EDF) methods, many nuclear phenomena can be related to the deformation of intrinsic states. Their accurate modeling relies on the correct description of the change of nuclear binding…
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We…
Ice nucleation from vapor presents a variety of challenges across a wide range of industries and applications including refrigeration, transportation, and energy generation. However, a rational comprehensive approach to fabricating…
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…
Molecular dynamics simulations revealed significant difference in deformation behaviour of $<$100$>$ BCC Fe nanowires with and without twist boundary. The plastic deformation in perfect $<$100$>$ BCC Fe nanowire was dominated by twinning…
Molecular dynamics simulations have been performed to understand the influence of temperature on the tensile deformation and fracture behavior of $<$111$>$ BCC Fe nanowires. The simulations have been carried out at different temperatures in…
This paper aims to elucidate the role of interface energy anisotropy in orientation selection during nucleation of new grains in a polycrystalline film growth. An assessment of (heterogeneous) nucleation probability as function of…
We use our recently proposed accelerated dynamics algorithm (Tiwary & van de Walle, 2011) to calculate temperature and stress dependence of activation free energy for surface nucleation of dislocations in pristine Gold nanopillars under…
Potential energy surfaces and fission barriers of superheavy nuclei are analyzed in the macroscopic-microscopic model. The Lublin-Strasbourg Drop (LSD) is used to obtain the macroscopic part of the energy, whereas the shell and pairing…
Stacking faults and other topological defects in ferroics can have a significant influence on the electronic and mechanical properties of the material. Here, regular stacking faults in the tetragonal tungsten bronze material…
It is shown that the superconformal filling (SCF) efficiency ($\epsilon_{SCF}$) of nano-scale cavities can be rationalized in terms of relevant physical and geometric parameters. Based on extensive numerical simulations and using the…
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles…
To gain a deeper insight into the anomalous yield behavior of Ni3Al, it is essential to obtain temperature-dependent formation Gibbs energies of the relevant planar defects. Here, the Gibbs energy of the complex stacking fault (CSF) is…
This study presents a novel coupled mechano-electro-chemical formulation for predicting stress corrosion cracking (SCC) phenomena in steel structures using the phase field method. SCC is a complex damage process that arises from the…
Deformation twinning, which occurs in fcc metals only under particular conditions of intrinsic material properties, microstructure, and loading conditions, occupies an indispensable place in their deformation mechanism maps. Nonetheless,…
Stress corrosion cracking (SCC) is a form of failure in metals that is present mostly in systems where humidity contact and mechanical load play a key role. Therefore, prediction of the combined effect is desired. There are models based on…
The functional properties of many technological surfaces in biotechnology, electronics, and mechanical engineering depend to a large degree on the individual features of their nanoscale surface texture, which in turn are a function of the…
Due to the large free surface and strong anisotropy, the mechanical property of nanowire differs from its bulk counterpart. In this paper, the strong dependence of NW's strength on its surface orientation is revealed, and two modes of…
Understanding failure in nanomaterials is critical for the design of reliable structural materials and small-scale devices that have components or microstructural elements at the nanometer length scale. No consensus exists on the effect of…
This paper presents an experimental study of the fretting crack nucleation threshold, expressed in terms of loading conditions, with a cylinder/plane contact. The studied material is a damage tolerant aluminium alloy widely used in the…