Related papers: Amorphous silicon structures generated using a mom…
Modern semiconductor applications demand precise laser processing at the nanometer scale, requiring a detailed understanding of phase transitions and structural modifications. Accurate control over laser-induced processes in semiconductors…
In this work We report on the extensive characterization of amorphous silicon carbide (a-SiC) coatings prepared by physical deposition methods. We compare the results obtained on two different sputtering systems (a standard RF magnetron…
Employing amorphous superconductors, such as Type-II molybdenum silicide (MoSi), instead of crystalline materials significantly simplifies the material deposition and scalable nanoscale prototyping, beneficial for quantum electronic and…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Recent advances in machine-learning interatomic potentials have enabled the efficient modeling of complex atomistic systems with an accuracy that is comparable to that of conventional quantum mechanics based methods. At the same time, the…
Molecular dynamics simulations using a Gaussian Approximation Potential (GAP) reveal a stress triaxiality driven, two-step Si-I (diamond cubic) to Si-V (simple hexagonal) phase transition pathway in a spherical Si nanoparticle with a 10 nm…
Density functional theory offers a very accurate way of computing materials properties from first principles. However, it is too expensive for modelling large-scale molecular systems whose properties are, in contrast, computed using…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy system that can coexist in several ordered intermetallics and…
In this study, we present a systematic computational investigation to analyze the long debated crystal stability of two well known aspirin polymorphs, labeled as Form I and Form II. Specifically, we developed a strategy to collect training…
Controlled formation of porous silicon has been of primary importance for numerous landmark applications such as light emitting sources, sensors, actuators, drug delivery systems, and energy storage applications. Frequently explored methods…
We consider the problem of generating periodic materials with deep models. While symmetry-aware molecule generation has been studied extensively, periodic materials possess different symmetries, which have not been completely captured by…
Recently (C.-T. Toh et al., Nature 577, 199 (2020)), the first synthesis of free-standing monolayer amorphous carbon (MAC) was achieved. MAC is a pure carbon structure composed of five, six, seven and eight atom rings randomly distributed.…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
The mechanics of complex soft matter often cannot be understood in the classical physical frame of flexible polymers or rigid rods. The underlying constituents are semiflexible polymers, whose finite bending stiffness ($\kappa$) leads to…
Data-driven machine learning methods have the potential to dramatically accelerate the rate of materials design over conventional human-guided approaches. These methods would help identify or, in the case of generative models, even create…
Medium-entropy alloys (MEAs) such as CoCrFeNi and CoCrNi are promising structural materials owing to their outstanding mechanical and thermal properties, which arise from complex chemical disorder and atomic-scale interactions. Although…
We present linear ensembles of dangling bond chains on a hydrogen terminated Si(100) surface, patterned in the closest spaced arrangement allowed by the surface lattice. Local density of states maps over a range of voltages extending…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…