Related papers: Temperature-dependent pressure-induced softening i…
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…
We use a combination of variable-temperature / variable-pressure neutron powder diffraction, variable-pressure inelastic neutron scattering, and quantum chemical calculations to interrogate the behaviour of the negative thermal expansion…
We have investigated temperature dependence of the lattice parameters and the unit cell volume of ZnF$_2$ by neutron diffraction and have discovered negative thermal expansion (NTE) at low temperature. To understand why this simple compound…
The counter-intuitive phenomenon of pressure-induced softening in materials is likely to be caused by the same dynamical behaviour that produces negative thermal expansion. Through a combination of molecular dynamics simulation on an…
Dynamical disorder in negative thermal expansion compound Zn(CN)2 is investigated by quasielastic neutron scattering technique in the temperature range 170-320 K. Significant quasielastic broadening is observed above the phase transition…
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…
We present the first experimental determination of room-temperature N2 pressure broadening, speed dependent broadening, and pressure shift coefficients of the three lowest rotational lines of HCN. The experimental results served to assess…
We present temperature dependent inelastic neutron scattering measurments, accompanied byab-initio calculations of phonon spectra and elastic properties as a function of pressure to understand anharmonicity of phonons and to study the…
Results of a series of molecular dynamics simulations of cubic siliceous zeolites suggest that pressure-induced softening -- the phenomenon in which a material becomes progressively more compressible under pressure -- is likely to be a…
Zn(CN)2 is known to have an isotropic negative thermal expansion (NTE) coefficient (about -51 x 10-6 K-1) over 10-370 K that is twice as large as that of ZrW2O8. We have measured the pressure dependence of the phonon spectra up to 30 meV…
The phase diagram of Zn has been explored up to 140 GPa and 6000 K, by combining optical observations, x-ray diffraction, and ab-initio calculations. In the pressure range covered by this study, Zn is found to retain a hexagonal…
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…
Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…
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 present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…
NaNiO$_2$ is a layered material consisting of alternating layers of NaO$_6$ and Jahn-Teller-active NiO$_6$ edge-sharing octahedra. At ambient pressure it undergoes a broad phase transition from a monoclinic to rhombohedral structure between…
The pressure dependence of electronic structure, exchange interactions and Curie temperature in ferromagnetic Heusler alloy Ni2MnSn has been studied theoretically within the framework of the density-functional theory. The calculation of the…
Temperature increase in saturated porous materials under undrained conditions leads to thermal pressurization of the pore fluid due to the discrepancy between the thermal expansion coefficients of the pore fluid and of the solid matrix.…
A neutron powder diffraction study has been carried out on Pb(Zr0.52Ti0.48)O3 in order to resolve an ongoing controversy about the nature of the low-temperature structure of this strongly-piezoelectric and technologically-important…
The Zeno time has been calculated for a metastable two level atom tunneling through a interacting thermal magnetic field. The process of weak measurement has been utilized for the the estimation of the timescale. The temperature dependence…