Common origin of exotic properties in ceramic and hybrid negative thermal expansion materials

Abstract

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 a network of polyhedral groups of atoms that are connected through sharing of corner atoms or by shared ligands. Empirically, NTE materials tend to show pressure-induced softening, pressure enhancement of NTE, and the reduction of NTE on heating. But such effects have only been investigated in a small number of materials \cite{Pantea 2006,Chapman 2005,Chapman 2007,Fangexp 2013}, and as yet there is no general framework for understanding the whole suite of properties together. By studying models with Hamiltonians chosen to reflect the physical picture generally accepted as responsible for NTE in framework materials, we demonstrate that NTE, pressure-enhanced NTE, and pressure-induced softening naturally emerge together. We then show how anharmonic interactions lead to structural warm hardening---something that has only previously been seen in laser-excited warm-dense matter \cite{Ernstorfer 2009}---as well as to the transition from NTE to positive thermal expansion and the disappearing of the pressure-induced softening at high temperatures.

References in corpus (8)

• Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)${}_2$
• Pressure-induced softening as a common feature of framework structures that have negative thermal expansion
• The role of static disorder in negative thermal expansion in ReO3
• Relationship Between Phonons and Thermal Expansion in Zn(CN)2 and Ni(CN)2 from Inelastic Neutron Scattering and Ab-Initio Calculations
• Phonons, Nature of Bonding and Their Relation to Anomalous Thermal Expansion Behavior of M2O (M=Au, Ag, Cu)
• Dynamics of some constrained lattices
• Anharmonic lattice dynamics of Ag${}_2$O studied by inelastic neutron scattering and first principles molecular dynamics simulations
• Temperature-dependent pressure-induced softening in Zn(CN)${}_2$

Cited by in corpus (12)

• First-principles study of phonon anharmonicity and negative thermal expansion in ScF3
• Controlling Thermal Expansion: a Metal Organic Frameworks Route
• Framework Flexibility and the Negative Thermal Expansion Mechanism of Copper(I) Oxide, Cu2O
• Quantitative understanding of negative thermal expansion in scandium trifluoride from neutron total scattering measurements
• The Ag...Ag dispersive interaction and exotic physical properties of Ag3Co(CN)6
• Phonon anharmonic frequency shift induced by four-phonon scattering calculated from first principles
• Lattice Dynamics and Thermal Expansion Behavior in Metal Cyanides, MCN (M=Cu, Ag, Au): Neutron Inelastic Scattering and First Principles Calculations
• Colossal pressure-induced softening in scandium fluoride
• Origin of negative thermal expansion and pressure induced amorphization in zirconium tungstate from machine-learning potential
• Anomalous thermal expansion and chiral phonons in BiB${}_3$O${}_6$
• Phonons and Anomalous Thermal Expansion Behaviour in Crystalline Solids
• Anomalous pressure dependence of the bulk modulus and Yb valence in cubic YbPd