相关论文: Negative and positive anisotropic thermal expansio…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
DFT calculations have been used to provide insights into the origin of the colossal positive and negative thermal expansion in Ag$_3$[Co(CN)$_6]$. The results confirm that the positive expansion within the trigonal basal plane and the…
We report on thermal transport properties in 2 and 3 dimensions interconnected nanowire networks (strings and nodes). The thermal conductivity of these nanostructures decreases in increasing the distance of the nodes, reaching ultra-low…
The in-plane coefficient of thermal expansion (CTE) for CdSe nanoplatelets with the zinc-blende structure containing from two to five monolayers is calculated from first principles within the quasiharmonic approximation. A comparison of the…
We report the high-resolution far infrared vibrational properties of C60 and endohedral Kr@C60 fullerene as a function of temperature. Anomalous softening of the F1u(1) mode (526 cm-1) is observed throughout the temperature range of…
Metal-organic frameworks often display large positive or negative thermal expansion coefficients. MOF-74, a material envisioned for many applications does not display such a behavior. For this system, temperature-dependent x-ray diffraction…
Controlling thermal expansion is an important, not yet resolved, and challenging problem in materials research. A conceptual design is introduced here for the first time, for the use of MOFs as platforms for controlling thermal expansion…
Recently, $\beta$-Te (atomically 2D tellurium) with rectangular crystal structure has been synthesized successfully on highly oriented pyrolytic graphite substrates by using molecular beam epitaxy. It has been found possessing remarkable…
Inspired by some recent experiments and numerical works related to nanoresonators, we perform classical molecular dynamics simulations to investigate the thermal expansion and the ability of the device to act as a strain sensor assisted by…
We have devised an isotropic interaction potential that gives rise to negative thermal expansion (NTE) behavior in equilibrium many-particle systems in both two and three dimensions over a wide temperature and pressure range (including zero…
Two-dimensional fullerene networks have recently attracted increasing interest due to their diverse bonding topologies and mechanically robust architectures. In this work, we develop an accurate machine-learned potential NEP-C$_{24}$ for…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
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…
Graphene and its derivatives including hexagonal BN are notorious for their large negative thermal expansion over a wide range of temperature which is quite unusual. We attempt to analyze this unusual behavior on the basis of character of…
Jammed packings of repulsive elastic spheres have emerged as a rich model system within which elastic properties of disordered glassy materials may be elucidated. Most of the work on these packings have focused on the case of vanishing…
A definition of the Gr\"uneisen parameters for anisotropic materials is derived based on the response of phonon frequencies to uniaxial stress perturbations. This Gr\"uneisen model relates the thermal expansion in a given direction…
We use variable-temperature (150--300\,K) single-crystal X-ray diffraction to re-examine the interplay between structure and dynamics in the ambient phase of the isotropic negative thermal expansion (NTE) material Cd(CN)$_2$. We find strong…
We report the synthesis and structural characterisation of the molecular framework copper(I) hexacyanocobaltate(III), Cu$_3$[Co(CN)$_6$], which we find to be isostructural to H$_3$[Co(CN)$_6$] and the colossal negative thermal expansion…
Thermal expansion is a problem in many technological applications and its control represents a challenge in materials design. In this Letter, after studying the correlation between thermal expansion, cubic-to-rhombohedral transition and…
We propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies…