相关论文: Discovery of low thermal conductivity compounds wi…
Semiconductors with very low lattice thermal conductivities are highly desired for applications relevant to thermal energy conversion and management, such as thermoelectrics and thermal barrier coatings. Although the crystal structure and…
The presence of lone pair (LP) electrons is strongly associated with the disruption of lattice heat transport, which is a critical component of strategies to achieve efficient thermoelectric energy conversion. By exploiting an empirical…
Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, $ZT$. To accelerate the discovery of high-$ZT$ materials, efforts have focused on identifying compounds with low thermal…
Achieving high thermoelectric performance requires efficient manipulation of thermal conductivity and a fundamental understanding of the microscopic mechanisms of phonon transport in crystalline solids. One of the major challenges in…
Low lattice thermal conductivity is essential for high thermoelectric performance of a material. Lattice thermal conductivity is often computed using density functional theory (DFT), typically at a high computational cost. Training machine…
The lattice thermal conductivity ($\kappa_{\ell}$) is a key materials property in power electronics, thermal barriers, and thermoelectric devices. Identifying a wide pool of compounds with low $\kappa_{\ell}$ is particularly important in…
We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from 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…
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…
Designing materials with targeted lattice thermal conductivity (LTC) demands electronic-level insight into chemical bonding. We introduce two bonding descriptors, namely normalized negative integrated crystal orbital Hamilton populations…
The application of first-principles calculations for predicting lattice thermal conductivity (LTC) in crystalline materials, in conjunction with the linearized phonon Boltzmann equation, has gained increasing popularity. In this…
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…
Thermoelectric materials enables the harvest of waste heat and directly conversion into electricity. In search of high efficient thermoelectric materials, low thermal conductivity of a material is essential and critical. Here, we have…
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…
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…
Thermal conductivity is a fundamental material property but challenging to predict, with less than 5% out of about $10^5$ synthesized inorganic materials being documented. In this work, we extract the structural chemistry that governs…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
The lattice thermal conductivity ({\kappa}{\omega}) is a key property for many potential applications of compounds. Discovery of materials with very low or high {\kappa}{\omega} remains an experimental challenge due to high costs and…
Thermoelectric materials can generate electricity directly utilizing heat and thus, they are considered to be eco-friendly energy resources. The thermoelectric efficiency at low temperatures is impractically small, except only a few bulk…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…