相关论文: High-Throughput Computational Screening of thermal…
Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it is one of the main obstacles for the development of effective…
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…
Recently a relationship between the Debye temperature $\Theta_D$ and the superconducting transition temperature $T_c$ of conventional superconductors has been proposed [npj Quantum Materials $\mathbf{3}$, 59 (2018)]. The relationship…
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented within the AFLOW framework for high-throughput computational…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
The Debye-H\"uckel theory describes rigorously the thermal equilibrium of classical Coulomb fluids in the high-temperature $\beta\to 0$ regime ($\beta$ denotes the inverse temperature). It is generally believed that the Debye-H\"uckel…
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…
The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…
Prediction models of lattice thermal conductivity have wide applications in the discovery of thermoelectrics, thermal barrier coatings, and thermal management of semiconductors. kL is notoriously difficult to predict. While classic models…
Dimensional dependence of thermal conductance at low temperatures in nanowires is studied using the nonequilibrium Green's function (NEGF) method. Our calculation shows a smooth dimensional crossover of thermal conductance in nanowire from…
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 effect of substrate thickness and its Debye temperature on the bolometric response of the freestanding-membrane type of superconductor transition-edge detectors is investigated. The investigation is based on the calculation of the…
High-throughput computational and experimental design of materials aided by machine learning have become an increasingly important field in material science. This area of research has emerged in leaps and bounds in the thermal sciences, in…
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 alternative way to calculate the screening of the static potential between two charges in (non)abelian gauge theories at high temperatures. Instead of a loop expansion of a gauge boson self-energy, we evaluate the energy shift…
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,…
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…
The emergence of data-driven science has opened up new avenues for understanding the thermophysical properties of materials. For decades, alloys are known to possess very low thermal conductivity, but the extreme thermal conductivity can be…
We present a temperature-dependent extension of the approximate electronic conductivity formula of Hindley and Mott that leverages time-averaged fluctuations of the electronic density of states obtained from ab initio molecular dynamics. By…
In this paper we describe a spatial decomposition of the thermal conductivity, what we name "site-projected thermal conductivity", a gauge of the thermal conduction activity at each site. The method is based on the Green-Kubo formula and…