Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation

MT Dove, H Fang - Reports on Progress in Physics, 2016‏ - iopscience.iop.org
Negative thermal expansion (NTE) is the phenomenon in which materials shrink rather than
expand on heating. Although NTE had been previously observed in a few simple materials …

Phonons and anomalous thermal expansion behaviour in crystalline solids

R Mittal, MK Gupta, SL Chaplot - Progress in Materials Science, 2018‏ - Elsevier
Anomalous thermal expansion behaviour of several open frame-work compounds has been
extensively investigated using the techniques of inelastic neutron scattering and lattice …

First-principles study of phonon anharmonicity and negative thermal expansion in

Y Oba, T Tadano, R Akashi, S Tsuneyuki - Physical Review Materials, 2019‏ - APS
The microscopic origin of the large negative thermal expansion of cubic scandium
trifluorides (ScF 3) is investigated by performing a set of anharmonic free-energy …

[HTML][HTML] Which phonons contribute most to negative thermal expansion in ScF3?

MT Dove, Z Wei, AE Phillips, DA Keen, K Refson - APL Materials, 2023‏ - pubs.aip.org
Using calculations of the phonon distribution in ScF3 across the whole of reciprocal space,
we show that the important phonons for the negative thermal expansion in this material are …

Large Negative Thermal Expansion and Anomalous Behavior on Compression in Cubic ReO3-Type AIIBIVF6: CaZrF6 and CaHfF6

JC Hancock, KW Chapman, GJ Halder… - Chemistry of …, 2015‏ - ACS Publications
CaZrF6 and CaHfF6 display much stronger negative thermal expansion (NTE)(α L100 K∼−
18 and− 22 ppm· K–1, respectively) than ZrW2O8 and other corner-shared framework …

Negative and Near-Zero Thermal Expansion in A 2 M 3O12 and Related Ceramic Families: A Review

BA Marinkovic, PI Pontón, CP Romao, T Moreira… - Frontiers in …, 2021‏ - frontiersin.org
This review presents the history of materials in the A 2 M 3O12 and related ceramic families,
including their unusual thermal expansion and the present understanding of its mechanism …

Origin of negative thermal expansion and pressure-induced amorphization in zirconium tungstate from a machine-learning potential

R He, H Wu, Y Lu, Z Zhong - Physical Review B, 2022‏ - APS
Understanding various macroscopic pressure-volume-temperature properties of materials
on the atomistic level has always been an ambition for physicists and material scientists …

Controlling thermal expansion: a metal–organic frameworks route

SRG Balestra, R Bueno-Perez, S Hamad… - Chemistry of …, 2016‏ - ACS Publications
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 …

Solid solubility, phase transitions, thermal expansion, and compressibility in Sc1− xAlxF3

CR Morelock, LC Gallington, AP Wilkinson - Journal of Solid State …, 2015‏ - Elsevier
With the goal of thermal expansion control, the synthesis and properties of Sc 1− x Al x F 3
were investigated. The solubility limit of AlF 3 in ScF 3 at~ 1340 K is~ 50%. Solid solutions …

Flexibility of network materials and the Rigid Unit Mode model: a personal perspective

MT Dove - … Transactions of the Royal Society A, 2019‏ - royalsocietypublishing.org
The Rigid Unit Mode model was initially developed to understand the origin of displacive
phase transitions in network silicate structures. Here, we review the successes of the model …