Related papers: mDCThermalC: A program for calculating thermal con…
We study lattice thermal conductivity of isotope diamond superlattices consisting of 12C and 13C diamond layers at various superlattice periods. It is found that the thermal conductivity of a superlattice is significantly deduced from that…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
The differential effective medium method (DEM) is presented from a physical viewpoint and employed to calculate the lattice thermal conductivity of nano-bulk composites comprising core-shell particles. Extended from the average-T-matrix…
We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…
High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice thermal conductivity without simultaneously decrease of the…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
A new DC thermal model of Carbon Nanotube Field Effect Transistors (CNTFETs) is proposed. The model is based on a number of fitting parameters depending on bias conditions by third order polynomials. The model includes three thermal…
Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of…
Here, we present the phonon calculations for thermodynamic properties, thermal expansion and lattice thermal conductivity of Fe$_{2}$VAl in the temperature range of $300-800$ K and compared with existing experiment. Phonon dispersion is…
In a recent letter [Phys. Rev. Lett. 104, 167201 (2010)] we proposed a new confining method for ultracold atoms on optical lattices, based on off-diagonal confinement (ODC). This method was shown to have distinct advantages over the…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
The lattice thermal conductivity ($\kappa_{\rm L} $) is a critical property of thermoelectrics, thermal barrier coating materials and semiconductors. While accurate empirical measurements of $\kappa_{\rm L} $ are extremely challenging, it…
Two-dimensional transition metal di-chalcogenides (TMDCs) have shown great potential as good quality thermoelectric materials at high temperature since past few years due to their suitable band gap tunabilty, low dimensionality and…
While there are several methods, e.g., anharmonic lattice dynamics and normal mode decomposition, to compute the modal lattice vibrational information in perfect crystals, the modal information of vibrations, e.g., vibrational relaxation…
The computational design of materials with ionic bonds poses a critical challenge to thermodynamic modeling since density functional theory yields inaccurate predictions of their formation enthalpies. Progress requires leveraging physically…
A sequential trajectory linearized adaptive model based predictive controller is designed using the DMC algorithm to control the temperature of a batch MMA polymerization process. Using the mechanistic model of the polymerization, a…
A theory of electron-phonon mediated superconductivity requires the knowledge of full phonon spectrum to calculate superconducting transition temperature, T$_c$. However, there is no experimental technique which can measure phonon spectrum…
We present an exact calculation of the coherent thermal conductance in a 1-D multilayer photonic crystals (PC) using the S-matrix method. In particular, we study the thermal conductance in a bilayer structure of slabs of Si/vacuum or…
The Mori's projection method, known as memory function method is an important theoretical formalism to study various transport coefficients. In the present work, we calculate the dynamical thermal conductivity in the case of metals using…