Related papers: Descriptors for thermal expansion in solids
There has been an increasing demand for materials with special thermal properties, whereas experimental discovery is high-cost and time-consuming. The emerging discipline `Materials Informatics' is an effective approach that can accelerate…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…
In this work, we study the thermo-mechanical behavior of metallic structures designed to significantly change shape in response to thermal stimuli. This behavior is achieved by arranging two metals with different coefficient of thermal…
The standard formula that describes the thermal expansion of a solid creates several puzzles for discerning students. Three puzzles are reviewed, and their common resolution discussed both conceptually and quantitatively.
Despite the widespread use of silicon in modern technology, its peculiar thermal expansion is not well-understood. Adapting harmonic phonons to the specific volume at temperature, the quasiharmonic approximation, has become accepted for…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasiharmonic approach (QHA). The present methodology individually…
Robust and non-destructive material classification is a challenging but crucial first-step in numerous vision applications. We propose a physics-guided material classification framework that relies on thermal properties of the object. Our…
The simplest anharmonic characteristics of Ir and Rh are discussed in the framework of a previously developed simple pseudopotential model which describes the elastic moduli, phonon spectra and the lattice heat capacity in the harmonic…
We investigate the properties of charmonia in a thermal medium, showing that with increasing temperature the decay widths of these mesons behave in a non-trivial way. Our analysis is based on a potential model with interaction potential…
We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with $ab$ $initio$…
Previous researches only reported very small interfacial thermal resistances at room temperature due to limitations in sample combinations and methods. Taking cognizance of the importance of mismatched phonon structures, we report values up…
Thermal models have proven to be an useful and simple tool used to make theoretical predictions and data analysis in relativistic and ultra-relativistic heavy ion collisions. A new version of these models is presented here, incorporating a…
We develop a model to study the thermal expansion of surfaces, wherein phonon frequencies are obtained from ab initio total energy calculations. Anharmonic effects are treated exactly in the direction normal to the surface, and within a…
We describe a simple experiment for measuring the thermal expansion coefficient of a metal wire and discuss how the experiment can be used as a tool for exploring the interplay of measurement uncertainty and scientific models. In…
We propose a new simple way to evaluate the effect of anharmonicity on a system's thermodynamic functions such as heat capacity. In this approach, the contribution of all potentially complicated anharmonic effects to constant-volume heat…
Micro-mechanical resonator performance is fundamentally limited by the coupling to a thermal environment. The magnitude of this thermodynamical effect is typically considered in accordance with a physical temperature, assumed to be uniform…
The high temperature asymptotics of thermodynamic functions of electromagnetic field subjected to boundary conditions with spherical and cylindrical symmetries are constructed by making use of a general expansion in terms of heat kernel…
Using a realistic model, the mode Gruneisen parameters and the temperature dependent coefficient of linear thermal expansion are calculated for amorphous silicon. The resulting values of the Gruneisen parameters differ from the crystalline…