Related papers: Large-scale atomistic study of plasticity in amorp…
Atomically thin oxides are increasingly recognized as an emerging class of 2D materials, yet their multifunctional properties have been far less investigated compared to other layered materials. Among these, gallium oxide is distinguished…
We propose a theory based on simple physical arguments that describes a non equilibrium steady-state by a temperature-like parameter (an "effective temperature"). We show how one can predict the effective temperature as a function of the…
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have interesting optical, mechanical and electrochemical properties.…
Ga$_2$O$_3$ and its polymorphs are attracting increasing attention. The rich structural space of polymorphic oxide systems such as Ga$_2$O$_3$ offers potential for electronic structure engineering, which is of particular interest for a…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
Ga2O3 is a wide-band-gap semiconductor of great interest for applications in electronics and optoelectronics. Two-dimensional (2D) Ga2O3 synthesized from top-down or bottom-up processes can reveal brand new heterogeneous structures and…
In this article, we explore the temperature dependence of the electrical glassy dynamics in insulating amorphous indium oxide (a-InOx) and granular Al films. We use non-isothermal gate voltage protocols, which can reveal changes in the…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
The effect of tensile stress applied during cooling of binary glasses on the potential energy states and mechanical properties is investigated using molecular dynamics simulations. We study the three-dimensional binary mixture that was…
The influence of strain amplitude, glass stability and thermal fluctuations on shear band formation and yielding transition is studied using molecular dynamics simulations. The model binary mixture is first gradually cooled below the glass…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
In this work, we investigate the correlation between morphology, composition, and the mechanical properties of metallic amorphous tungsten-oxygen and amorphous tungsten-oxide films deposited by Pulsed Laser Deposition. This correlation is…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
Dense liquids gradually transform into non-equilibrium amorphous solids as they pass through the experimental glass transition. Experimentally, ergodicity is lost because measurements are conducted within a finite time window. More than…
Owing to the intrinsically high crystallization temperatures, layered phase-change materials, such as CrGeTe3 and InGeTe3, are attracting attention for embedded memory applications, In addition to the electrical contrast, a major change in…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The amorphous phases of antimony oxide at three different oxidation levels have been investigated by {\it ab initio} molecular-dynamics calculations using a simulated `melt-quench' approach. The atomic and electronic structure of the…