Related papers: mDCThermalC: A program for calculating thermal con…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
We present a first-principles theoretical approach for evaluating the lattice thermal conductivity based on the exact solution of the Boltzmann transport equation. We use the variational principle and the conjugate gradient scheme, which…
For the development of nanoscale electronics and photonics using atomically thin two-dimensional (2D) materials, it is important to realize van der Waals (vdW) interfaces with low thermal resistance, to minimize performance reduction caused…
The Wu-Wentzcovitch semi-analytical method (SAM) is a concise and predictive formalism to calculate the high-pressure and high-temperature (high-PT) thermoelastic tensor (Cij) of crystalline materials. This method has been successfully…
Solving Peierls-Boltzmann transport equation with interatomic force constants (IFCs) from first-principles calculations has been a widely used method for predicting lattice thermal conductivity of three-dimensional materials. With the…
Cubic silicon carbide phonon thermal conductivity has been calculated using anharmonic phonon analysis. The atomic interaction model was built using displacement-force data obtained with the High Efficiency Configuration Space Sampling…
Ever since the high thermal conductivity in cubic boron arsenide (c-BAs) was predicted theoretically by Lindsay et. al in 2013, countless studies have zeroed in on this particular material. Most recently, c-BAs has been confirmed…
We calculate the thermal conductivity (\k{appa}) of both bulk crystalline and single-chain polyethylene (PE) using the first-principles-based anharmonic lattice dynamics. Despite its low \k{appa} in amorphous state, the predicted bulk…
The Debye temperature, T${_\theta}$=(h/2${\pi}$)/k${_B}$$\omega$$_\theta$, where the Debye frequency $\omega$$_\theta$ is integrated characteristic frequency of full phonon spectrum, $\alpha$$^2$($\omega$)F($\omega$). In the BCS theory,…
Two-dimensional phononic crystals (PnCs) formed by a periodic array of holes in a suspended membrane have previously been used to coherently control thermal conductance at low temperatures by modifying the phonon dispersion, thereby…
Micro/nano porous polymeric material is considered a unique industrial material due to its extremely low thermal conductivity, low density, and high surface area. Therefore, it is necessary to establish an accurate thermal conductivity…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
Lattice thermal conductivity (TC) of semiconductors is crucial for various applications, ranging from microelectronics to thermoelectrics. Data-driven approach can potentially establish the critical composition-property relationship needed…
Thermoelectric technology is an alternate way to efficiently utilize the energy by converting waste heat into electricity. Thermoelectric requires material with low thermal conductivity to improves its thermoelectric performance. In this…
This review gives a critical assessment of the current state of lattice simulations of QCD thermodynamics and what it teaches us about hot hadronic matter. It outlines briefly lattice methods for studying QCD at nonzero temperature and zero…
The phonon thermal conductivity of a multilayer is calculated for transport perpendicular to the layers. There is a cross over between particle transport for thick layers to wave transport for thin layers. The calculations shows that the…
Two-dimensional transition metal dichalcogenides (TMDCs) are finding promising electronic and optical applications due to their unique properties. In this letter, we systematically study the phonon transport and thermal conductivity of…
The absorption and emission of light by exoplanet atmospheres encode details of atmospheric composition, temperature, and dynamics. Fundamentally, simulating these processes requires detailed knowledge of the opacity of gases within an…
Thermal phonon transport in square- and triangular-lattice Si phononic crystal (PnC) nanostructures with a period of 300 nm was investigated by measuring the thermal conductivity using micrometer-scale time-domain thermoreflectance. The…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…