Related papers: Graphene thermal break-down induced by anharmonic …
The smearing of the graphene/graphane interface due to the thermally activated migration of hydrogen atoms is studied by the molecular dynamics method. Contrary to expectations, it is found that the fast spontaneous regeneration of this…
Using the correlative method of unsymmetrized self-consistent field for strongly anharmonic crystals, the thermodynamic stability and the mechanism its loss is studied for crystals with various types of the chemical bond. The following…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
Thermal ripples of graphene are well understood at room temperature, but their quantum counterparts at low temperatures are still in need of a realistic quantitative description. Here we present atomistic path-integral Monte Carlo…
The thermal properties of anisotropic crystals are of both fundamental and practical interest, but transport phenomena in anisotropic materials such as graphite remain poorly understood because solutions of the Boltzmann equation often…
We study transient thermal processes in infinite harmonic crystals with complex (polyatomic) lattice. Initially particles have zero displacements and random velocities such that distribution of temperature is spatially uniform. Initial…
The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…
A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…
The effect of inclusion of the planar phonon anisotropy on thermo-electrical behavior of graphene is analyzed. Charge transport is simulated by means of Direct Simulation Monte Carlo technique coupled with numerical solution of the phonon…
Explicit expressions for anharmonic contributions to the thermodynamic properties with allowance for higher-order phonon-phonon interactions for closed-packed crystals are given, and the calculations for some fcc metals near the melting…
We review the theory of second--order (ferro--)elastic phase transitions, where the order parameter consists of a certain linear combination of strain tensor components, and the accompanying soft mode is an acoustic phonon. In…
The atomic structure of nanomaterials is often studied using transmission electron microscopy. In addition to image formation, the energetic electrons may also cause damage while impinging on the sample. In a good conductor such as graphene…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
We analyze the thermal fluctuations of a narrow graphene nanoribbon. Using a continuum, membrane-like model we study the height-height correlation functions and the destabilization modes corresponding to two different boundaries conditions:…
Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
In this report, we present Raman spectroscopy investigation of the thermal stability and dynamics of graphene edges. It was found that graphene edges (both armchair and zigzag) are not stable and undergo modifications even at temperature as…
The discovery of graphene, a single monolayer of graphite, has closed the discussion on stability of 2D crystals. Although thermal fluctuations of such crystals tend to destroy the long-range order in the system, the crystal can be…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…