Related papers: Descriptors for thermal expansion in solids
Controlling the thermal expansion of materials is of great technological importance. Uncontrolled thermal expansion can lead to failure or irreversible destruction of structures and devices. In ordinary crystals, thermal expansion is…
Recent measurements of an unusual high thermal conductivity of around 1000 W m-1 K-1 at room temperature in cubic boron arsenide (BAs) confirm predictions from theory and suggest potential applications of this semiconductor compound for…
Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to…
This study investigates the thermal expansion coefficient of two-dimensional (2D) functionalized boron nitride (f-BN) materials using first-principles density functional theory (DFT). Two-dimensional materials, particularly hexagonal boron…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Recent reported very high thermal conductivities in the cubic boron arsenide (BAs) and boron phosphide (BP) crystals could potentially provide a revolutionary solution in the thermal management of high power density devices. To fully…
We study the thermal expansion of chains formed by self-assembly of magnetic colloidal particles in a magnetic field. Using video-microscopy, complete positional data of all the particles of the chains is obtained. By changing the ionic…
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.…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal…
We address a fundamental problem for the advance of phononics: the search of a feasible thermal diode. We establish sufficient conditions for the existence of thermal rectification in general graded materials. By starting from simple…
Materials that exhibit zero thermal expansion have numerous applications, ranging from everyday ceramic hobs to telescope mirrors to devices in optics and micromechanics. These materials include glass ceramics containing crystal phases with…
We present a general harmonic theory for the temperature dependence of phonon-renormalized properties of solids. Firstly, we formulate a perturbation theory in phonon-phonon interactions to calculate the phonon renormalization of physical…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
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…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
Zn(CN)2 and Ni(CN)2 are known for exhibiting anomalous thermal expansion over a wide temperature range. The volume thermal expansion coefficient for the cubic, three dimensionally connected material, Zn(CN)2, is negative ({\alpha}V = -51 x…
In this paper new characterization equipment for thermal interface materials is presented. Thermal management of electronic products relies on the effec-tive dissipation of heat. This can be achieved by the optimization of the system design…
Most machine learning models for materials science rely on descriptors based on materials compositions and structures, even though the chemical bond has been proven to be a valuable concept for predicting materials properties. Over the…
It has long been puzzling regarding the mechanism behind the nonlinearity of lattice thermal expansion at low temperatures despite modeling considerations from various perspectives in classical or quantum approximations. An analytical…