Related papers: Probing the Limit of Heat Transfer in Inorganic Cr…
Ultrahigh lattice thermal conductivity materials hold great importance since they play a critical role in the thermal management of electronic and optical devices. Models using machine learning can search for materials with outstanding…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
This chapter introduces the thermal conductivity of a novel one-dimensional carbon nanostructure - diamond nanothread. It starts by introducing the family of the diamond nanothread as acquired from density functional theory calculations and…
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…
The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant…
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…
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…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Diamond has always been adored as a jewel. Even more fascinating is its outstanding physical properties; it is the hardest material known in the world with the highest thermal conductivity. Meanwhile, when we turn to its electrical…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The transparent semiconductor In$_{2}$O$_{3}$ is a technologically important material. It combines optical transparency in the visible frequency range and sizeable electric conductivity. We present a study of thermal conductivity of…
We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary…
Efficient and precise calculations of thermal transport properties and figure of merit, alongside a deep comprehension of thermal transport mechanisms, are essential for the practical utilization of advanced thermoelectric materials. In…
Semi-crystalline polymers have been shown to have greatly increased thermal conductivity compared to amorphous bulk polymers due to effective heat conduction along the covalent bonds of the backbone. However, the mechanisms governing the…
High transition temperature (high-Tc) superconductivity is associated with layered crystal structures. This work considers superconductivity in ultra-thin crystals (of thickness equal to the transverse structural periodicity distance d for…
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…
Among all materials, mono-crystalline diamond has one of the highest measured thermal conductivities, with values above 2000 W/m/K at room temperature. This stems from momentum-conserving `normal' phonon-phonon scattering processes…
We perform a large scale study of conventional superconducting materials using a machine-learning accelerated high-throughput workflow. We start by creating a comprehensive dataset of around 7000 electron-phonon calculations performed with…
We study the thermodynamical properties of crystals of trapped ions which are laser cooled to two different temperatures in two separate regions. We show that these properties strongly depend on the structure of the ion crystal. Such…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…