Related papers: Dislocation-Solute Cluster Interaction in Al-Mg Bi…
A universal decay law (UDL) for light cluster decay of excited nuclei is formulated by fitting the UDL half-lives to those evaluated within an excitation energy-dependent double folding model (DFM). The half-lives are evaluated within a…
The mechanisms of dislocation/precipitate interaction as well as the critical resolved shear stress were determined as a function of temperature in a Mg-4 wt. % Zn alloy by means of micropillar compression tests. It was found that the…
We study heterogeneities in a binary Lennard-Jones system below the glass transition using molecular dynamics simulations. We identify mobile and immobile particles and measure their distribution of vibrational amplitudes. For temperatures…
The interaction between carbon and screw dislocations in tungsten is investigated using ab initio calculations. The presence of carbon atoms in the vicinity of the dislocation induces a reconstruction, with the dislocation relaxing to a…
The suitability of molecular statics (MS) simulations to model the structure of 90{\deg} glide set partial dislocation cores in GaAs is analyzed. In the MS simulations the atomic positions are iteratively relaxed by energy minimization, for…
The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical…
In this paper we present a simple and effective numerical method which allows a fast Fourier transformation-based evaluation of stress generated by dislocations with arbitrary directions and Burgers vectors if the (site-dependent)…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
The heat-treatment of a number of gas atomised aluminium alloys prior to cold spraying recently showed that the resultant microstructural modification was accompanied by an improvement in deposition; however, the relationship between the…
We develop a first-principles model of thermally-activated cross-slip in magnesium in the presence of a random solute distribution. Electronic structure methods provide data for the interaction of solutes with prismatic dislocation cores…
This paper discusses the free energy of complex dislocation microstructures, which is a fundamental property of continuum plasticity. In the past, multiple models of the self energy of dislocations have been proposed in the literature that…
Precipitation kinetics of Al3Zr and Al3Sc in aluminum supersaturated solid solutions is studied using cluster dynamics, a mesoscopic modeling technique which describes the various stages of homogeneous precipitation by a single set of rate…
Laser ablation of Al-Ni alloys and Al films on Ni substrates has been studied by molecular dynamics simulations (MD). The MD method was combined with a two-temperature model to describe the interaction between the laser beam, the electrons…
Phase diagrams are the most reliable way of predicting phase changes in a system. In this work, we create the phase diagram of the Ga(20-x)Al(x)+ bimetallic cluster system, for which the monometallic clusters display greater-than- bulk…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
Conventional discrete-to-continuum approaches have seen their limitation in describing the collective behaviour of the multi-polar configurations of dislocations, which are widely observed in crystalline materials. The reason is that…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…
The solubility of a "heavy" alkane (solute) in a "light" alkane (solvent) is generally temperature dependent. Moreover, it is determined by the molar masses of the solute and solvent. In the current paper, published solubility data for…
The magnetic, transport, and structural properties of (Ga,Cr)As are reported. Zincblende Ga$_{1-x}$Cr$_{x}$As was grown by low-temperature molecular beam epitaxy (MBE). At low concentrations, x$\sim$0.1, the materials exhibit unusual…