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The accurate prediction of solid-solid structural phase transitions at finite temperature is a challenging task, since the dynamics is so slow that direct simulations of the phase transitions by first-principles (FP) methods are typically…
Photonic sintering (PS) offers an ultra-fast, contact-free alternative to conventional sintering and has demonstrated its potential for enhancing the sinterability of acceptor-doped barium zirconate (BZY) ceramics. However, a central…
Substrate disorder effects on the scaling properties of growing crystalline surfaces in solidification or epitaxial deposition processes are investigated. Within the harmonic approach there is a phase transition into a low-temperature…
Stress transmission in realistic granular media often occurs under external load and in the presence of boundary slip. We investigate shear localization in a split-bottom Couette cell with smooth walls subject to a confining pressure…
A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal surfaces. The charge-transfer character of such dynamics is exploited to construct an efficient reduced representation for the electronic structure. In this…
We report a comprehensive study on the surface structural and electronic properties of TaTe2 at room temperature. The surface structure was investigated using both low energy electron diffraction intensity versus voltage and density…
The influence of alternating shear orientation and strain amplitude of cyclic loading on yielding in amorphous solids is investigated using molecular dynamics simulations. The model glass is represented via a binary mixture that was rapidly…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
We performed two-dimensional simulated tempering (ST) simulations of the two-dimensional Ising model with different lattice sizes in order to investigate the two-dimensional ST's applicability to dealing with phase transitions and to study…
The non-Hermitian skin effect (NHSE) is a hallmark of non-Hermitian system, yet its generalized Brillouin zone (GBZ) description is restricted to periodic systems. We develop a site-resolved theory via a local scaling transformation (LST),…
We have designed 3D numerical simulations of a soft spheres model, with size polidispersity and in athermal conditions, to study the transient shear banding that occurs during yielding of jammed soft solids. We analyze the effects of…
We used computer simulations to study spontaneous strain localization in granular materials, as a result of symmetry breaking non-homogeneous deformations. Axisymmetric triaxial shear tests were simulated by means of standard…
Relaxor ferroelectrics are difficult to study and understand. The experiment shows that at low energy scattering there is an acoustic mode, an optic mode, dynamic quasi-elastic scattering and strictly elastic scattering as well as Bragg…
The helical Dirac fermions on the surface of topological insulators host novel relativistic quantum phenomena in solids. Manipulating spins of topological surface state (TSS) represents an essential step towards exploring the theoretically…
Under high pressure, Zr undergoes a transformation from its ambient equilibrium hexagonal close packed $\alpha$ phase to a simple hexagonal $\omega$ phase. Subsequent unloading to ambient conditions does not see a full reversal to the…
The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider…
We present a metaheuristic conditional neural-network-based method aimed at identifying physically interesting metastable states in a potential energy surface of high rugosity. To demonstrate how this method works, we identify and analyze…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
Onset of vacuum arcing near a metal surface is often associated with nanoscale asperities, which may dynamically appear due to different processes ongoing in the surface and subsurface layers in the presence of high electric fields.…
Turbulence-driven quasi-stationnary structures known as 'staircase' are investigated using the collisional drift-wave model. Two-dimensional simulations show that the ability of zonal density corrugations to suppress turbulence are affected…