相关论文: Vibrational and thermal properties of amorphous al…

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…

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…

Normal mode decomposition of atomic vibrations has been used to provide microscopic under-standing of thermal transport in amorphous solids for decades. In normal mode methods, it is naturally assumed that atoms vibrate around their…

Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional…

Thermal conductivities $\Lambda $ of amorphous carbon thin films are measured in the temperatures range 80--400 K using the $3\omega $ method. Sample films range from soft a-C:H prepared by remote-plasma deposition ($\Lambda = 0.20$ W…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across chemically diverse compounds at reduced computational cost.…

We perform an {\it ab initio} modeling of amorphous copper-doped alumina (a-Al$_2$O$_3$:Cu), a prospective memory material based on resistance switching, and study the structural origin of electronic conduction in this material. We generate…

Further development of nuclear power plant technology relies heavily on materials durability under operating conditions. Estimating the materials performance in the operando tests is crucial. In this paper, the mechanical behavior of thin…

Pure amorphous solids are traditionally considered to set the lower bound of thermal conductivity due to their disordered atomic structure that impedes vibrational energy transport. However, the lower limits for thermal conductivity in…

A method is proposed for the calculation of vibrational quantum and thermal expectation values of physical properties from first principles. Thermal lines are introduced: these are lines in configuration space parametrized by temperature,…

Amorphous silica (a-SiO$_2$) is a foundational disordered material for which the thermal transport properties are important for various applications. To accurately model the interatomic interactions in classical molecular dynamics (MD)…

Amorphous materials are also distinguished from crystals by their thermal properties. The structural disorder seems to be responsible both for a significant increase in heat capacity compared to crystals of the same composition, but also…

Understanding the thermal vibrations and thermal transport in amorphous materials is an important but long-standing issue in several theoretical and practical fields. Using direct molecular dynamic simulations, we demonstrate that the…

The anharmonicity of atomic motion limits the thermal conductivity in crystalline solids. However, a microscopic understanding of the mechanisms active in strong thermal insulators is lacking. In this letter, we classify 465 experimentally…

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…

The topological properties of materials are, until now, associated with the features of their crystalline structure, although translational symmetry is not an explicit requirement of the topological phases. Recent studies of hopping models…

Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…

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…

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…