相关论文: Ab initio quality study of the graphite-diamond ph…
In the recent years graphitization of ion-beam induced amorphous layers became the basic tool for device fabrication in diamond. The etchable graphitic layers can be removed to form free-standing membranes into which the desired structures…
The negative Poisson`s ratio (NPR) is a novel property of materials, which enhances the mechanical feature and creates a wide range of application prospects in lots of fields, such as aerospace, electronics, medicine, etc. Fundamental…
In this work we use density functional theory (DFT) calculations to benchmark empirical potentials for the interaction between nickel and sp$^2$ bonded carbon nanoparticles. These potentials are then used in order to investigate how Ni…
The microstructure of the Ti-Al binary system is an area of great interest as it affects material properties and plasticity. Phase transformations induce microstructural changes; therefore, accurately modeling the phase transformations of…
A high-current annealing technique is used to fabricate nanogaps and hybrid diamond/graphite structures in boron-doped nanocrystalline diamond films. Nanometer-sized gaps down to 1 nm are produced using a feedback-controlled current…
The electronic properties graphene nanoflakes (GNFs) with embedded hexagonal boron nitride (hBN) domains are investigated by combined {\it ab initio} density functional theory calculations and machine learning techniques. The energy gaps of…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Formation of clusters of interstitial carbon atoms between the surface and second atomic layers of graphite is demonstrated by means of molecular dynamics simulations. It is shown that interstitial clusters result in the dome-like surface…
To reproduce the diamond structure of silicon, double lattice (DL) potential constructed from two interatomic potentials for face centered cubic (fcc) lattice, is proposed for molecular dynamics (MD) simulations. For the validity test of MD…
The Y-chart is a powerful tool for understanding the relationship between various views (behavioral, structural, physical) of a system, at different levels of abstraction, from high-level, architecture and circuits, to low-level, devices…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
Carbon at extreme conditions is the focus of intensive scientific inquiry due to its importance for applications in inertial confinement fusion experiments and for understanding the interior structure of carbon-rich exoplanets. The extreme…
Cold atoms in an optical lattice with brick-wall geometry have been used to mimic graphene, a two-dimensional material with characteristic Dirac excitations. Here we propose to bring such artificial graphene into the proximity of a second…
Artificial neural networks (NNs) are one of the most frequently used machine learning approaches to construct interatomic potentials and enable efficient large-scale atomistic simulations with almost ab initio accuracy. However, the…
Quantum graphity is a background independent model for emergent geometry, in which space is represented as a complete graph. The high-energy pre-geometric starting point of the model is usually considered to be the complete graph, however…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
This article reviews a method for calculating an equilibrium interfacial phase diagram depicting regions of stability for different interface structures as function of temperature and chemical potentials. Density functional theory (DFT) is…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
Quantum mechanics (QM) and General relativity (GR), also known as the theory of gravity, are the two pillars of modern physics. A matter-wave interferometer with a massive particle, can test numerous fundamental ideas, including the spatial…
Diamond holds significant promise for a wide range of applications due to its exceptional physicochemical properties. Investigating the controlled diamond preparation from nanocarbon precursors with varying dimensions is crucial to optimize…