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Dislocation patterning and self-organization during plastic deformation are associated with work hardening, but the exact mechanisms remain elusive. This is partly because studies of the structure and local strain during the initial stages…
Magnetic skyrmions are chiral spin textures with attractive features, such as ultra-small size, solitonic nature, and easy mobility with small electrical currents that make them promising as information-carrying bits in low-power…
The mechanical behavior in compression of [111] LiF micropillars with diameters in the range 0.5 $\mu$m to 2.0 $\mu$m was analyzed by means of discrete dislocation dynamics at ambient and elevated temperature. The dislocation velocity was…
Electrical iron silicon steel is the most commonly used soft magnetic material in electrical energy conversion and transmission, and its demand is expected to increase with the need for electrification of the transportation sector and the…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
We propose and analyze a simple variational model for dislocations at semi-coherent interfaces. The energy functional describes the competition between two terms: a surface energy induced by dislocations that compensate the lattice misfit…
We present the relation between the atomic and spin-electronic structures of infinite single-row atomic wires made of Al atoms during their elongation using first-principles molecular-dynamics simulations. Our study reveals that the Peierls…
We study a one-dimensional model of a dislocation pileup driven by an external stress and interacting with random quenched disorder, focusing on predictability of the plastic deformation process. Upon quasistatically ramping up the…
Plasticity in hexagonal close-packed zirconium is mainly controlled by the glide of dislocations with 1/3<1-210> Burgers vectors. As these dislocations cannot accommodate deformation in the [0001] direction , twinning or glide of <c+a>…
Magnetic skyrmions are promising candidates as information carriers in spintronic devices. The transport of individual skyrmions in a fast and controlled way is a key issue in this field. Here we introduce a novel platform for accelerating,…
We develop a model for the gliding of dislocations and plasticity in solid He-4. This model takes into account the Peierls barrier, multiplication and interaction of dislocations, as well as classical thermally and mechanically activated…
Traditional computational approaches in simulating crack propagation in perfectly brittle materials rely on the estimate of stress intensity factors along the rupture front. This proves highly challenging in 3D when the crack geometry…
We show that with probability 1, the trace B[0,1] of Brownian motion in space, has positive capacity with respect to exactly the same kernels as the unit square. More precisely, the energy of occupation measure on B[0,1] in the kernel…
Understanding crack tip - dislocation interaction is critical for improving the fracture resistance of semi-brittle materials like room-temperature plastically deformable ceramics. Here, we use a modified double cleavage drilled compression…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
Early degradation prediction of lithium-ion batteries is crucial for ensuring safety and preventing unexpected failure in manufacturing and diagnostic processes. Long-term capacity trajectory predictions can fail due to cumulative errors…
We survey recent results on first-passage processes in unbounded cones and their applications to ordering of particles undergoing Brownian motion in one dimension. We first discuss the survival probability S(t) that a diffusing particle, in…
Materials for extreme environments require high strength yet ductile to tolerate catastrophic damage. Face-centered cubic (FCC) metals are typically ductile under stress, but single-crystal FCC iridium exhibits intrinsically brittle,…
First principles calculations of the electronic structure of trigonal iron were performed using density function theory. The results are used to predict lattice spacings, magnetic moments and elastic properties; these are in good agreement…