Related papers: mDCThermalC: A program for calculating thermal con…
Lattice thermal conductivity (LTC) is a critical parameter for thermal transport properties, playing a pivotal role in advancing thermoelectric materials and thermal management technologies. Traditional computational methods, such as…
MCBTE solves the linearized Boltzmann transport equation for phonons in three dimensions using a variance-reduced Monte Carlo solution approach. The algorithm is suited for both transient and steady-state analysis of thermal transport in…
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time-consuming ab-initio molecular dynamics, is one of the…
Extracting reliable information on certain physical properties of materials, like thermal behavior, such as thermal transport, which can be very computationally demanding. Aiming to overcome such difficulties in the particular case of…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
For a given crystal structure, say body-centred-cubic, the many-body Hamiltonian in which nuclear and electron motions are to be treated from the outset on the same footing, has parameters, for the elements, which can be classified as (i)…
Using a full dispersion description of phonons, the thermal conductivities of bulk Si and Bi2Te3 are evaluated using a Landauer approach and related to the conventional approach based on the Boltzmann transport equation. A procedure to…
We present a rigorous asymptotic analysis framework for investigating the thermal conductivity of shell lattice metamaterials, extending prior work from mechanical stiffness to heat transfer. Central to our analysis is a new metric, the…
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
The quasi-harmonic Debye approximation has been implemented within the AFLOW and Materials Project frameworks for high-throughput computational science (Automatic Gibbs Library, AGL), in order to calculate thermal properties such as the…
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…
This paper presents a Python software package, Ph3pyWF, providing a more convenient platform to realize high-throughput analysis of lattice thermal conductivity for ceramic materials. The interface of Ph3pyWF is friendly for users with…
We investigate the nanoscale mechanisms determining lattice thermal conductivity (LTC) of pristine and W-doped MX$_2$-M$^\prime$X$^\prime_2$ transition metal dichalcogenide heterobilayers from first principles, using the exact solution of…
The lattice thermal conductivity of crystalline Si nanowires is calculated. The calculation uses complete phonon dispersions, and does not require any externally imposed frequency cutoffs. No adjustment to nanowire thermal conductivity…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
Lattice thermal conductivity (kL) is a crucial physical property of crystals with applications in thermal management, such as heat dissipation, insulation, and thermoelectric energy conversion. However, accurately and rapidly determining kL…
Ultralow glass-like lattice thermal conductivity in crystalline materials is crucial for enhancing energy conversion efficiency in thermoelectrics and thermal insulators. We introduce a universal descriptor for thermal conductivity that…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
We calculate the dissipative dc conductivity of a two-dimensional electron system in a magnetic field for the situation when its effective temperature exceeds the temperature of the acoustic phonon system. We demonstrate that at…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…