相关论文: Thermomechanical properties of zero thermal expans…

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…

Negative thermal expansion (NTE) - the phenomenon where some materials shrink rather than expand when heated - is both intriguing and useful, but remains poorly understood. Current understanding hinges on the role of specific vibrational…

The negative thermal expansion (NTE) compound ZrW2O8 has been well-studied because it remains cubic with a nearly constant, isotropic NTE coefficient over a broad temperature range. However, its elastic constants seem just as strange as its…

The thermal and lattice dynamical properties of seven silicon clathrate framework structures are investigated with ab initio density functional methods (frameworks I, II, IV, V, VII, VIII, and H). The negative thermal expansion (NTE)…

Negative thermal expansion (NTE) describes the anomalous propensity of materials to shrink when heated. Since its discovery, the NTE effect has been found in a wide variety of materials with an array of magnetic, electronic and structural…

Pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic…

Negative thermal expansion in ZrW2O8 was investigated using a flexibility analysis of ab-initio phonons. It was shown that no previously proposed mechanism adequately describes the atomic-scale origin of negative thermal expansion in this…

We study negative thermal expansion (NTE) in model lattices with multiple atoms per cell and first- and second-nearest neighbor interactions using the (anharmonic) Morse potential. By exploring the phase space of neighbor distances and…

We use first-principles theory to show that the ingredients assumed to be essential to the occurrence of negative thermal expansion (NTE) -- rigid unit phonon modes with negative Gr\"{u}neisen parameters -- are neither sufficient nor…

Negative thermal expansion (NTE) is unusual but important property for control of thermal expansion. In the present study, the chemical modification is utilized to engineer controllable thermal expansion in cubic NTE ScF3. A broad window of…

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…

We use a symmetry-motivated approach to analysing X-ray pair distribution functions to study the mechanism of negative thermal expansion in two ReO$_3$-like compounds; ScF$_3$ and CaZrF$_6$. Both average and local structure suggest that it…

The negative thermal expansion (NTE) mechanism in Cu2O has been characterised via mapping of different Cu2O structural flexibility models onto phonons obtained using ab-initio lattice dynamics. Low frequency acoustic modes that are…

The peculiarities of thermal expansion of $bcc$ and $fcc$ zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic…

While most solids expand when heated, some materials show the opposite behavior: negative thermal expansion (NTE). In polymers and biomolecules, NTE originates from the entropic elasticity of an ideal, freely-jointed chain. The origin of…

We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…

The anharmonic phonon properties of SnSe in the Pnma phase were investigated with a combination of experiments and first-principles simulations. Using inelastic neutron scattering (INS) and nuclear resonant inelastic X-ray scattering…

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…

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 investigate the thermal expansion and superconducting properties of a CuAl2-type (tetragonal) superconductor CoZr2 under high pressures. We perform high-pressure synchrotron X-ray diffraction in a pressure range of 2.9 GPa < P < 10.4 GPa…