Related papers: Effect of interface phase transformations on diffu…
Geometric phases in particle diffusion systems, an intriguing aspect enlightened from thermal systems, offer a different understanding beyond traditional Brownian motion and Fick's laws. This concept introduces a phase factor with…
The (2+1)D Georgi-Glashow model is explored at finite temperature in the regime when the Higgs boson is not infinitely heavy. The resulting Higgs-mediated interaction of monopoles leads to the appearance of a certain upper bound for the…
The diffusion of silver (Ag) impurities in high energy grain boundaries (HEGBs) of cubic (3C) silicon carbide (SiC) is studied using an ab initio based kinetic Monte Carlo (kMC) model. This study assesses the hypothesis that the HEGB…
We propose an efficient ab initio framework to compute the Gibbs energy of the transition state in vacancy-mediated diffusion including the relevant thermal excitations at density-functional-theory level. With the aid of a bespoke…
As a central part of microstructure evolution, grain boundary (GB) migration is believed to be both monolithic and unidirectional. But here, we introduce the concept of GB decomposition: one GB separates into two new GBs by exerting…
We demonstrate that the Ba-induced Si(111)3x2 reconstruction is a physical realization of a one-dimensional antiferromagnetic Ising model with long-range Coulomb interactions. Monte Carlo simulations performed on a corresponding Coulomb-gas…
Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
The grain boundary (GB) microstructure influences and is influenced by the development of residual stresses during synthesis of polycrystalline thin films. Recent studies have shown that the frustration between the preferred growth…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
In Part I of this work, we proposed a stochastic model describing solute interactions with stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems. The model reproduces nonlinear GB dynamics, solute…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown…
Here, we investigated the influence of grain formation on the magnetization reversal of SmCo5/Co at low temperature. A set of SmCo5/Co bi-layer samples were fabricated under identical conditions on MgO(100) and glass substrates with a Cr…
Utilizing a 3D mean-field lattice-gas model, we analyze the effect of confinement on the nature of capillary phase transition in granular aggregates with varying disorder and their inverse porous structures obtained by interchanging…
Dopants can significantly affect the properties of oxide ceramics through their impact on the property-determined microstructure characteristics such as grain boundary (GB) segregation, space charge layer formation in the GB vicinity, and…
Under strong electric fields, an arc of strong current flowing through plasma can link two metal surfaces even in ultra high vacuum. Despite decades of research, the chain of events leading to vacuum arc breakdowns is hitherto unknown.…
Molecular dynamics and parallel-replica dynamics simulations are applied to investigate the atomic structures and diffusion processes at {\text{Al}\{111\}}\parallel{\text{Si}}\{111\} interphase boundaries constructed by simulated vapor…
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…
The theory of first order density-driven phase transitions with frustration due to the long range Coulomb (LRC) interaction develop on paper I of this series is applied to the following physical systems: i) the low density electron gas ii)…