Related papers: Ab initio lattice dynamical studies of silicon cla…
The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzmann transport equation(BTE) for phonons. Within the…
ZnNi(CN)$_4$ is a 3D framework material consisting of two interpenetrating PtS-type networks in which tetrahedral [ZnN$_4$] units are linked by square-planar [NiC$_4$] units. Both the parent compounds, cubic Zn(CN)$_2$ and layered…
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…
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…
Many ceramic and hybrid metal-organic framework materials show negative thermal expansion (NTE): they \textit{contract} instead of expanding on heating \cite{Barrera_Miller_Lind_Romao 2005}. Their structures are invariably characterised as…
We have investigated the anisotropic thermal expansion of graphite using ab-initio calculation of lattice dynamics and anharmonicity of the phonons, which reveal that the negative thermal expansion (NTE) in the a-b plane below 600 K and…
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…
The lattice thermal conductivity of silicon clathrate framework Si$_{23}$ and two Zintl clathrates, [Si$_{19}$P$_{4}$]Cl$_{4}$ and Na$_{4}$[Al$_{4}$Si$_{19}$], is investigated by using an iterative solution of the linearized Boltzmann…
We investigate detailed lattice dynamics of copper halides CuX (X=Cl, Br, I) using neutron inelastic scattering measurements and ab-initio calculations aimed at a comparative study of their thermal expansion behavior. We identify the low…
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…
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…
Previous experiments and numerical simulations have revealed that a limited number of two- and three-dimensional particle systems contract in volume upon heating isobarically. This anomalous phenomenon is known as negative thermal expansion…
Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic…
The transition-metal dicyanides M(CN)$_2$ (M = Zn, Cd) are amongst the most important negative thermal expansion (NTE) materials known, favoured for the magnitude, isotropy, and thermal persistence of the NTE behaviour they show. The…
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…
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…
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…
The phenomenon of negative thermal expansion (NTE) deals with the increase of the lattice parameters and the volume of the unit cell when the material is thermally cooled. The NTE is typically associated with thermal phonons and anomalous…
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 impact of Ge vacancies on the low-temperature lattice dynamics of single-crystalline GeTe was investigated through a comparative study of two off-stoichiometric samples: Ge$_{0.8}$Te (S$_1$) and Ge$_{0.88}$Te (S$_2$). X-ray diffraction…