相关论文: Machine learning potential for predicting thermal …
Molecular dynamics simulations have been extensively used to predict thermal properties, but simulating different phases with similar precision using a unified force field is often difficult, due to the lack of accurate and transferrable…
Gallium nitride (GaN) is a typical wide-bandgap semiconductor with a critical role in a wide range of electronic applications. Ballistic thermal transport at nanoscale hotspots will greatly reduce the performance of a device when its…
Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based…
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…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
Knowledge of thermal properties is essential to design and evaluate thermal systems and processes using nanofluids. This paper presents different analytical models to predict thermal conductivity and viscosity. The efforts have been made to…
In this study, by means of classical molecular dynamics simulations, we investigated the thermal transport properties of hexagonal single-layer, zinc-blend and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the…
High-efficient heat dissipation plays critical role for high-power-density electronics. Experimental synthesis of ultrahigh thermal conductivity boron arsenide (BAs, 1300 W m-1K-1) cooling substrates into the wide-bandgap semiconductor of…
Thermal conductivity is a fundamental material property that plays an essential role in technology, but its accurate evaluation presents a challenge for theory. In this work, we demonstrate the application of $E(3)$-equivariant neutral…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Results solving the long standing puzzle regarding the phase diagram and the pressure evolution of the melting temperature Tm(P) of gallium nitride (GaN), the most promising semiconducting material for innovative modern electronic…
Uranium mononitride (UN) is a promising accident-tolerant fuel because of its high fissile density and high thermal conductivity. In this study, we developed the first machine learning interatomic potentials for reliable atomic-scale…
We report the development of superconducting tantalum nitride (TaN$_{x} $) normal metal-insulator-superconductor (NIS) tunnel junctions. For the insulating barrier, we used both AlO$_{x}$ and TaO$_{x}$ (Cu-AlO$_{x}$-Al-TaN$_{x} $ and…
Phase-pure synthesis has been a major challenge for metal oxynitrides due to their sensitivity to synthesis conditions and the limited understanding of the underlying thermodynamics. The beta-phase tantalum oxynitride (beta-TaON), a…
We present a combined computational and experimental investigation of the thermal properties of uranium nitride (UN), focusing on the development of a machine learning interatomic potential (MLIP) using the moment tensor potential (MTP)…
Thermal properties have an outsized impact on efficiency and sensitivity of devices with nanoscale structures, such as in integrated electronic circuits. A number of thermal conductivity measurements for semiconductor nanostructures exist,…
As a representative of wide-bandgap semiconductors, wurtzite gallium nitride (GaN) has been widely utilized in high-power devices due to high breakdown voltage and low specific on resistance. Accurate prediction of wurtzite GaN thermal…
Two single crystal phases of tantalum nitride were stabilized on c-plane sapphire using molecular beam epitaxy. The phases were identified to be $\delta$-TaN with a rocksalt cubic structure and $\gamma$-Ta$_2$N with a hexagonal structure.…
Methane is considered being a good choice as a propellant for future reusable launch systems. However, the heat transfer prediction for supercritical methane flowing in cooling channels of a regeneratively cooled combustion chamber is…
The highly anisotropic thermal conductivity in layered materials is crucial for a broad range of applications such as thermal management of electronic devices, thermal insulation, and thermoelectrics. Understanding of anisotropic thermal…