相关论文: Solute softening and vacancy generation by diffusi…

The interaction between edge basal dislocations and $\beta$-Mg$_{17}$Al$_{12}$ precipitates was studied using atomistic simulations. A strategy was developed to insert a lozenge-shaped Mg$_{17}$Al$_{12}$ precipitate with Burgers orientation…

Magnesium (Mg) and its alloys offer great potential for reducing vehicular mass and energy consumption due to their inherently low densities. Historically, widespread applicability has been limited by low strength properties compared to…

Jogs, atomic-scale steps on dislocations, play an important role in crystal plasticity, yet they are often ignored in discrete dislocation dynamics (DDD) simulations due to their small sizes. While jogs on screw dislocations are known to…

In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…

Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…

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…

We use first principles calculations to study the influence of thermomechanical loads on the energetics of precipitation in magnesium-aluminum alloys. Using Density Functional Theory simulations, we present expressions of the energy of…

Liquid metal embrittlement (LME) is a common feature of systems in which a low melting point liquid metal is in contact with another, higher melting point, polycrystalline metal. While different systems exhibit different LME fracture…

It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical…

In this work electron backscattered diffraction (EBSD)-assisted slip trace analysis and transmission electron microscopy have been utilized to investigate the interaction of basal dislocations with precipitates in the Mg alloys…

Interactions among dislocations and solute atoms are the basis of several important processes in metals plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which…

Glide and climb of quantum dislocations under finite external stress, variation of chemical potential and bias (geometrical slanting) in Peierls potential are studied by Monte Carlo simulations of the effective string model. We treat on…

Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…

This paper presents PANIC, a 3D discrete mesoscale dislocation dynamics model which includes a fully quantitative treatment of both dislocation climb and dislocation glide, including climb driven by both osmotic and mechanical stresses and…

In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…

We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB…

A vacancy-mediated collective diffusion model is used to compute a thermally-induced (spinodal) phase separation in a typical fcc bi-metallic surface alloy at low median concentration of vacancies, focusing on the effect of the ratio,…

Employing state-of-the-art molecular beam epitaxy techniques to grow thin, modulation-doped AlAs quantum wells, we have achieved a low temperature mobility of 5.5 m$^2$/Vs with out-of-plane occupation, an order of magnitude improvement over…

We employ the methods of atomistic simulation to investigate the climb of edge dislocation at nanovoids by analyzing the energetics of the underlying mechanism. A novel simulation strategy has been demonstrated to estimate the release of…

The dynamics of dislocations is reported to exhibit glassy properties. We study numerically various versions of 2d edge dislocation systems in the absence of externally applied stress. Two types of glassy behavior are identified: (i)…