Related papers: Formation and Classification of Amorphous Carbon b…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…
This work describes the development of a third-generation charge optimized many-body (COMB3) potential for Al-C and its application to the investigation of aluminum/graphene nanostructures. In particular, the new COMB3 potential was used to…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
A novel approach to predict the atomic densities of amorphous materials is explored on the basis of Car-Parrinello molecular dynamics (CPMD) in density functional theory. Despite that determination of the atomic density of matter is crucial…
Two-mode valence electron configuration of carbon atoms lays the foundation of the unique two-mode amorphous state of the monoatomic carbon solid. From the fundamentals of solid-state physics, sp$^3$ and sp$^2$ amorphous carbons are two…
The synthesis of wafer-scale two-dimensional amorphous carbon monolayers has been recently demonstrated. This material presents useful properties when integrated as coating of metals, semiconductors or magnetic materials, such as enabling…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
It is widely accepted in the materials modeling community that defect-free realistic networks of amorphous silicon cannot be prepared by quenching from a molten state of silicon using classical or ab initio molecular-dynamics (MD)…
We have performed ab-initio molecular dynamics simulations to elucidate the mechanism of the phase transition at high pressure from hexagonal graphite (HG) to hexagonal diamond (HD) or to cubic diamond (CD). The transition from HG to HD is…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
In the present paper we perfomrm molecular dynamics simulation of liquid carbon with a machine-learning potential GAP-20. We show that within the framework of this model carbon demonstrates a relatively low critical temperature, which can…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
The direct graphite-to-diamond transformation mechanism has been a subject of intense study and remains debated concerning the initial stages of the conversion, the intermediate phases, and their transformation pathways. Here, we…
The transformation pathways of carbon at high pressures are of broad interest for synthesis of novel materials and for revealing the Earth's geological history. We have applied large plastic shear on graphite in rotational anvils to form…
Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand its structure and how to rationalise its metastability as an…
A hot filament chemical vapor deposition is an attractive technique to deposit carbon films of different applications. In this technique, it is also feasible to study the influence of chamber pressure in the deposition of carbon films. In…
Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…