相关论文: Dislocation-induced Y segregation at basal-prismat…
Addition of solutes is commonly used to stabilize nanocrystalline materials against grain growth. However, segregating at grain boundaries, these solutes also affect the process of dislocation nucleation from grain boundaries under applied…
Polymers confined to a narrow channel are subject to strong entropic forces that tend to drive the molecules apart. In this study, we use Monte Carlo computer simulations to study the segregation behavior of two flexible hard-sphere…
The design of polycrystalline alloys hinges on a predictive understanding of the interaction between the diffusing solutes and the motion of the constituent crystalline interfaces. Existing frameworks ignore the dynamic multiplicity of and…
Smectite clay minerals have an outsize impact on the response of clay-rich media to common stimuli, such as water imbibition and ion exchange, motivating extensive effort to understand microscopic behaviors resulting from these processes…
The distribution of ions and their impact on the structure of electrolyte interfaces plays an important role in many applications. Interestingly, recent experimental studies have suggested the preferential accumulation of $SO_4^{2-}$ ions…
We report on the structural and electronic properties of a single bismuth layer intercalated underneath a graphene layer grown on an Ir(111) single crystal. Scanning tunneling microscopy (STM) reveals a hexagonal surface structure and a…
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…
We theoretically analyze dissociation of a harmonically trapped Bose-Einstein condensate of molecular dimers and examine how the spatial inhomogeneity of the molecular condensate affects the conversion dynamics and the atom-atom pair…
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)…
Molecular static simulations of 190 symmetric tilt grain boundaries in HCP metals were used to understand the energetics of vacancy segregation, which is important for designing stable interfaces in harsh environments. Simulation results…
Using molecular dynamics simulations and methods of importance sampling, we study the thermodynamics and dynamics of sodium chloride in the aqueous premelting layer formed spontaneously at the interface between ice and its vapor. We uncover…
The long wavelength limit of a recent microscopic phase field crystal (PFC) theory of a binary alloy mix- ture is used to derive an analytical approximation for the segregation coefficient as a function of the interface velocity, and relate…
The influence of coherent interface on dissipations of mechanical energy of driven dislocations near to a point of martensite type phase transition is considered. The expressions for dynamic braking of dislocations, owing to losses of…
We address the discretization of two-phase Darcy flows in a fractured and deformable porous medium, including frictional contact between the matrix-fracture interfaces. Fractures are described as a network of planar surfaces leading to the…
We present a linear stability analysis to demonstrate that a flat coherent phase boundary formed by the (de)intercalation of solutes into a compound is unstable against perturbations with wavelengths larger than a critical wavelength. This…
Dislocations in ductile ceramics offer the potential for robust mechanical performance while unlocking versatile functional properties. Previous studies have been limited by small volumes with dislocations and/or low dislocation densities…
We use three-dimensional discrete dislocation dynamics simulations (DDD) to study the evolution of interfacial dislocation network (IDN) in particle-strengthened alloy systems subjected to constant stress at high temperatures. We have…
Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at the…
We study three structurally different states of nanocrystalline 316 steel and show that the state, where boundaries containing excess concentration of alloying elements are combined with mobile dislocations in grain interiors, allows…
Precipitate strengthening of light metals underpins a large segment of industry.Yet, quantitative understanding of physics involved in precipitate formation is often lacking, especially, about interfacial contribution to the energetics of…