Related papers: Global transition path search for dislocation form…
Many algorithms for finding reaction pathways require an initial estimate of the minimum energy path (MEP). Most estimation methods use a variational approach and thus must be seeded from an even simpler path, such as one generated by…
A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of…
Solute segregation at twin boundaries in Mg has been widely investigated, yet this phenomenon has not been studied at the equally important basal-prismatic interfaces. To fill this critical gap, this work investigates the segregation…
Although titanium nitride (TiN) is among the most extensively studied and thoroughly characterized thin-film ceramic materials, detailed knowledge of relevant dislocation core structures is lacking. By high-resolution scanning transmission…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…
To study the nanoscopic interaction between edge dislocations and a phase boundary within a two-phase microstructure the effect of the phase contrast on the internal stress field due to the dislocations needs to be taken into account. For…
When two distinct ordered phases contact, the interface may exhibit rich and fascinating structures. Focusing on the Cylinder-Gyroid interface system, transition pathways connecting various interface morphologies are studied armed with the…
Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…
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…
We report total-energy calculations based on the density-functional theory that clarify microscopic mechanisms of initial stage of graphene formation on the SiC(0001) surface. We explore favorable reactions for desorption of either Si or C…
Strained Ge ($\epsilon$-Ge) and strained Si ($\epsilon$-Si) buried quantum wells have enabled advanced spin-qubit quantum processors. However, in the absence of suitable lattice-matched substrates, $\epsilon$-Ge and $\epsilon$-Si are…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
Diamond, the hardest natural crystal, has attracted significant attention for its plasticity, which is reported to be determined by its stacking faults. Studies mainly focused on one-dimensional linear pathways in stacking transitions,…
Scanning electron microscopy (SEM) based electron channeling contrast imaging (ECCI) is used to observe and quantify misfit dislocation (MD) networks formed at the heteroepitaxial interface between ZnS and GaP grown by molecular beam…
GBs evolve by the nucleation and glide of disconnections, which are dislocations with a step character. In this work, motivated by recent success in predicting GB properties such as the shear coupling factor and mobility from the intrinsic…
Dislocations are the primary carriers of plasticity in metallic material. Understanding the basic mechanisms for dislocation movement is paramount to predicting the material mechanical response. Relying on atomistic simulations, we observe…
Disconnections, long recognized as the key mediators of grain boundary (GB) kinetics in polycrystalline materials, have traditionally been understood to nucleate through thermal or mechanical activation. In this work, using atomistic…
Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the…
From their birth in the manufacturing process, materials inherently contain defects that affect the mechanical behavior across multiple length and time-scales, including vacancies, dislocations, voids and cracks. Understanding, modeling,…