相关论文: On the Switching between Negative and Positive The…

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…

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…

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…

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…

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 use a symmetry-motivated approach to analyse neutron pair distribution function data to investigate the mechanism of negative thermal expansion (NTE) in ReO$_3$. This analysis shows that the local structure of ReO$_3$ is dominated by an…

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…

Time-of-flight neutron powder diffraction and specific heat measurements were used to study the nature of thermal expansion in rhenium trioxide, an electrically conducting oxide with cubic symmetry. The temperature evolution of the lattice…

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…

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…

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)…

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…

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) - 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…

Anisotropic thermal expansion plays a critical role in the performance and reliability of functional materials, yet its theoretical description remains limited. Here, a computational framework that reduces the calculation of thermal…

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…

This study examines the temperature-dependent evolution of the lattice constants for various CuAl2-type compounds, including NiZr2, (Co,Rh,Ir)Zr2, (Fe,Co,Rh,Ir)Zr2, and (Co,Ni,Cu,Rh,Ir)Zr2, in the pursuit of negative or zero thermal…

We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…

GeTe is a well-known ferroelectric and thermoelectric material that undergoes a structural phase transition from a rhombohedral to the rocksalt structure at $\sim 600-700$ K. We present a first principles approach to calculate the thermal…

Ca2RuO4 is a structurally-driven Mott insulator with a metal-insulator transition at TMI = 357K, followed by a well-separated antiferromagnetic order at TN = 110 K. Slightly substituting Ru with a 3d transition metal ion M effectively…