相关论文: Topological descriptor of thermal conductivity in …

Understanding and predicting thermal transport in disordered materials remains a significant challenge due to the absence of periodicity and the complex nature of medium-range structural motifs. In this work, we investigate amorphous…

Understanding how atomic-level structures govern the mechanical properties of amorphous materials remains a fundamental challenge in solid-state physics. Under mechanical loading, amorphous materials exhibit simple affine and spatially…

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…

Machine learning has emerged as an attractive alternative to experiments and simulations for predicting material properties. Usually, such an approach relies on specific domain knowledge for feature design: each learning target requires…

Persistent homology analysis provides means to capture the connectivity structure of data sets in various dimensions. On the mathematical level, by defining a metric between the objects that persistence attaches to data sets, we can…

Recent experiments on amorphous materials have established the existence of surface states similar to those of crystalline three-dimensional topological insulators (TIs). Amorphous topological insulators are also independently of interest…

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…

The thermal conductivity of covalent organic frameworks (COFs), an emerging class of nanoporous polymeric materials, is crucial for many applications, yet the link between their structure and thermal properties remains poorly understood.…

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…

The thermal conductivity of Functionally Graded Materials (FGMs) can be efficiently designed through topology optimization to obtain thermal meta-structures that actively steer the heat flow. Compared to conventional analytical design…

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…

Descriptors play an important role in data-driven materials design. While most descriptors of crystalline materials emphasize structure and composition, they often neglect the electron density - a complex yet fundamental quantity that…

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…

Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dependence of thermal transport and the underlying microscopic…

Establishing the structure-property relationship in amorphous materials has been a long-term grand challenge due to the lack of a unified description of the degree of disorder. In this work, we develop SPRamNet, a neural network based…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…

Characterization of medium-range order in amorphous materials and its relation to short-range order is discussed. A new topological approach is presented here to extract a hierarchical structure of amorphous materials, which is robust…

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new…

The thermal properties of a material with a spatio-temporal modulation in both the thermal conductivity and the mass density are studied. The special configuration studied here consists of a modulation in a wave-like fashion. It is found…