Related papers: The two-parameter Debye model
Structural glasses display at low temperature a set of anomalies in thermodynamic observables. A prominent example is the linear-in-temperature scaling of the specific heat, at odds with the Debye cubic scaling found in crystals, due to…
This work proposes a new efficient approach for calculating the bending stiffness of two-dimensional materials using simple atomistic tests on small periodic unit cells. The tests are designed such that bending deformations are dominating…
The Boson peak is a universal phenomenon in amorphous solids. It can be observed as an anomalous contribution to the low-temperature heat capacity over the Debye model. Amorphous phase-change materials (PCMs) such as Ge-Sb-Te are a family…
mDCThermalC is a program written in Python for computing lattice thermal conductivity of crystalline bulk materials using the modified Debye-Callaway model. Building upon the traditional Debye-Callaway theory, the modified model obtains the…
Ab initio calculations based on the Density Functional Theory are used to show that the Debye frequency is a linear function of density to a high accuracy for several elemental solids at pressures (at least) up to 360 GPa. This implies that…
A finite-deformation crystal-elasticity membrane model for Transition Metal Dichalcogenide (TMD) monolayers is presented. Monolayer TMDs are multi-atom-thick two-dimensional (2D) crystalline membranes having atoms arranged in three parallel…
Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…
General expressions are derived for the electrical resisitivity and thermal conductivity of a twinned single crystal. Particular attention is paid to the effect of the structure of the twin domains on these transport coefficients. Edge…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
In recent years, nanostructuring of dielectric and semiconducting crystals has enhanced controllability of their thermal conductivity. To carry out computational material search for nanostructured materials with desirable thermal…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
Using the Salpeter criterion and known results from solid state physics,the Debye temperature of a solid in equilibrium with a Debye-Huckel plasma was calculated.This result could have interesting applications in studies of various kinds of…
We develop ion-ion pair potentials for Al, Na and K for densities and temperatures relevant to the warm-dense-matter (WDM) regime. Furthermore, we emphasize non-equilibrium states where the ion temperature $T_i$ differs from the electron…
Soft matter systems are common in nature and make up nearly all the essential components necessary for life, from cells to the organelles within those cells. The ability of these soft materials to deform is crucial for the proper…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
We demonstrate several explicit duality mappings between elasticity of two-dimensional crystals and fracton tensor gauge theories, expanding on recent works by two of the present authors. We begin by dualizing the quantum elasticity theory…
Shear-mechanical and dielectric measurements on the two monohydroxy (mono-alcohol) molecular glass formers 2-ethyl-1-hexanol and 2-butanol close to the glass transition temperature are presented. The shear-mechanical data are obtained using…
An analytical model of high frequency oscillations of the kinetic and potential energies in a one-dimensional harmonic crystal with a substrate potential is obtained by introducing the nonlocal energies [1]. A generalization of the kinetic…