Related papers: From Data-Driven Models to Physical Insight: Vibra…
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…
Thermodynamics with internal variables is a common approach in continuum mechanics to model inelastic (i.e., non-equilibrium) material behavior. While this approach is computationally and theoretically attractive, it currently lacks a…
We demonstrate that Shannon's information entropy and the thermodynamic entropy of Boltzmann and Gibbs are quantitatively equivalent for real condensed-matter systems. By interpreting atomic configurations as information sources, we compute…
In mechanical structures like airplanes, cars and houses, noise is generated and transmitted through vibrations. To take measures to reduce this noise, vibrations need to be simulated with expensive numerical computations. Deep learning…
In glass-forming liquids, structural dynamics are governed by configurational entropy and temperature, with dielectric relaxation time scaling alongside structural relaxation time as described by the Adam-Gibbs (AG) model. Under Edwards's…
In this paper, we present a new explainability formalism designed to shed light on how each input variable of a test set impacts the predictions of machine learning models. Hence, we propose a group explainability formalism for trained…
Structured metamaterials are at the core of extensive research, promising for acoustic and thermal engineering. Nevertheless, the computational cost required for correctly simulating large systems imposes to use a continuous model to…
Effective harmonic methods allow for calculating temperature dependent phonon frequencies by incorporating the anharmonic contributions into an effective harmonic Hamiltonian. The systematic errors arising from such an approximation are…
Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
Stochastic thermodynamics provides the framework to analyze thermodynamic laws and quantities along individual trajectories of small but fully observable systems. If the observable level fails to capture all relevant degrees of freedom,…
Thermal transport in crystals is influenced by chemistry, boundaries, and nanostructure. The anharmonic phonon band structure extracted from molecular-dynamics simulations provides an illuminating view of both the type and extent of…
Entropy is a classical measure to quantify the amount of information or complexity of a system. Various entropy-based measures such as functional and spectral entropies have been proposed in brain network analysis. However, they are less…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
A popular Adam--Gibbs scenario has suggested that the excess entropy of glass and liquid over crystal dominates the dynamical arrest at the glass transition with exclusive contribution from configurational entropy over vibrational entropy.…
Despite vibrational properties being critical for the ab initio prediction of the finite temperature stability and transport properties of solids, their inclusion in ab initio materials repositories has been hindered by expensive…
A theory of vibrational excitations based on power-law spatial correlations in the elastic constants (or equivalently in the internal stress) is derived, in order to determine the vibrational density of states $D(\omega)$ of disordered…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
The reliability of any day-to-day material is critically dictated by its properties. One factor which governs the behaviour of a material, under a given condition, is the microstructure. Despite the absence of any phase transformation, a…
The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…
The dynamics of biological systems, from proteins to cells to organisms, is complex and stochastic. To decipher their physical laws, we need to bridge between experimental observations and theoretical modeling. Thanks to progress in…