Related papers: Global transition path search for dislocation form…
Structural phase transitions are governed by the underlying atomic transformation mechanism; martensitic transformations can be separated into strain and shuffle components. A systematic pathway generation and sorting algorithm is presented…
Sub- and super-synchronous control interactions (SSCIs) are oscillations arising from adverse interactions between inverter-based resource (IBR) controls and the power network. SSCIs often involve multiple frequencies and propagate through…
Mapping reaction pathways and transition states (TS) is fundamental to chemistry but computationally expensive at scale. The minimum energy pathway (MEP) dictates reaction rates and mechanisms, yet recovering it via electronic-structure…
In this paper, we perform concurrent atomistic-continuum (CAC) simulations to (i) characterize the internal stress induced by the microscale dislocation pileup at an atomically structured interface; (ii) decompose this stress into two…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
We use the master equation approach to calculate the energy level shifts of an atom in the presence of a general dielectric semi-infinite medium characterized by a dielectric constant $\epsilon(\omega)$. Particularly, we analyze the case of…
The decomposition kinetics of a solid-solution into separate phases are analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. This equation and the steepest-entropy-ascent quantum…
We address the question of the observed pinning of 1/2 <110] ordinary screw dislocations in gamma-TiAl which leads to the characteristic trailing of dipoles in the microstructure. While it has been proposed that these may be variously…
We present first-principles calculations of the structural and electronic properties of Si(001)-SiO2 interfaces. We first arrive at reasonable structures for the c-Si/a-SiO2 interface via a Monte-Carlo simulated annealing applied to an…
The kinetics of dislocations is studied with computer simulation at loadings of different intensity. It is established that the dislocations have a few different structural states. The dislocations "with the micropore" play important role…
During plastic deformation, metals change shape while continuously becoming stronger. The microscopic origin of these processes lies in the proliferation and movement of line defects, dislocations, and the subsequent self-organisation and…
It has recently become popular to analyze the behavior of excess dislocations in plastic deformation under the assumption that such dislocations are arranged into walls with periodic dislocation spacing along the wall direction. This…
We describe a robust and efficient chain-of-states method for computing Minimum Energy Paths~(MEPs) associated to barrier-crossing events in poly-atomic systems. The path is parametrized in terms of a continuous variable $t \in [0,1]$ that…
The internal energy associated with the defect microstructure of strongly deformed crystals provides an important driving force for grain boundary motion during recrystallization. Typical dislocation microstructures are strongly…
We apply a multiscale modeling approach to study lattice reconstruction in marginally twisted bilayers of transition metal dichalcogenides (TMD). For this, we develop DFT-parametrized interpolation formulae for interlayer adhesion energies…
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…
We develop and demonstrate the first general computational tool for finite deformation static and dynamic dislocation mechanics. A finite element formulation of finite deformation (Mesoscale) Field Dislocation Mechanics theory is presented.…
The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…
Domain decomposition methods are widely used to solve sparse linear systems from scientific problems, but they are not suited to solve sparse linear systems extracted from integrated circuits. The reason is that the sparse linear system of…
A simplified transient energy-transport system for semiconductors subject to mixed Dirichlet-Neumann boundary conditions is analyzed. The model is formally derived from the non-isothermal hydrodynamic equations in a particular vanishing…