Related papers: Anharmonicity Measure for Materials
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
High-precision measurements of violations of fundamental symmetries in atoms are a very effective means of testing the standard model of elementary particles and searching for new physics beyond it. Such studies complement measurements at…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that…
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 analyze the dephasing dynamics of an impurity coupled to an anharmonic environment. We show that a strong anharmonicity produces two different effects depending on the environment temperature: for high temperatures, the system suffers a…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
We derive stability conditions of Asymmetric Nuclear Matter ($ANM$) and discuss the relation to mechanical and chemical instabilities of general two-component systems. We show that the chemical instability may appear as an instability of…
Thermotropic liquid crystals are versatile optical materials that exhibit a state of matter intermediate between liquids and solids. Their properties can change significantly with temperature, pressure, or other external factors, leading to…
Heterogeneous materials exhibit anisotropy which is influenced by factors such as individual phase properties and microstructural configuration that form crucial descriptors of heterogeneity. A review of anisotropy indices proposed in the…
Perturbation theory in quantum mechanics studies how quantum systems interact with their environmental perturbations. Harmonic perturbation is a rare special case of time-dependent perturbations in which exact analysis exists. Some…
The macroscopic behavior of many materials is complex and the end result of mechanisms that operate across a broad range of disparate scales. An imperfect knowledge of material behavior across scales is a source of epistemic uncertainty of…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
Many 'interesting; correlated electron materials exhibit an unusual sensitivity of measured properties to external perturbations, and in particular to imperfections in the sample being measured. It is argued that in addition to its…
In functional materials like thermoelectric materials and superconductors, the interplay between functionality, electronic structure, and phonon characteristics is one of the key factors to improve functionality and to understand the…
Measuring inconsistency is viewed as an important issue related to handling inconsistencies. Good measures are supposed to satisfy a set of rational properties. However, defining sound properties is sometimes problematic. In this paper, we…
The existence of incompatible measurements, epitomized by Heisenberg's uncertainty principle, is one of the distinctive features of quantum theory. So far, quantum incompatibility has been studied for measurements that test the preparation…
Mathematical inequalities, combined with atomic-physics sum rules, enable one to derive lower and upper bounds for the Rosseland and/or Planck mean opacities. The resulting constraints must be satisfied, either for pure elements or…
For free particles in a simple harmonic potential plus a weak anharmonicity, characterized by a set of anharmonic parameters, Newtonian mechanics asserts that there is a renormalization of the natural frequency of the periodic motion; and…
Measures of discordance between datasets have become an essential part of cosmological analyses. It is important to accurately evaluate the significance of such discordances when present. We propose here a Bayesian interpretation of…