相关论文: Isotope Effects and the Negative Thermal Expansion…

Water ice is a unique material presenting intriguing physical properties, like negative thermal expansion and anomalous volume isotope effect (VIE). They arise from the interplay between weak hydrogen bonds and nuclear quantum fluctuations,…

One striking anomaly of water ice has been largely neglected and never explained. Replacing hydrogen ($^1$H) by deuterium ($^2$H) causes ice to expand, whereas the "normal" isotope effect is volume contraction with increased mass.…

A limited number of 2D and 3D materials under a constant pressure contract in volume upon heating isobarically; this anomalous phenomenon is known as the negative thermal expansion (NTE). In this paper, the NTE anomaly is observed in 1D…

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…

Nuclear quantum effects lead to an anomalous shift of the volume of hexagonal ice; heavy ice has a larger volume than light ice. This anomaly in ice increases with temperature and persists in liquid water up to the boiling point. We study…

Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…

We study the isotope effect on the temperature of the proton order/disorder phase transition between ice XI and ice Ih, using the quasiharmonic approximation combined with \textit{ab initio} density functional theory calculations. We show…

Light and heavy water show similar anomalies in thermodynamic and dynamic properties, with a consistent trend of anomalies occurring at higher temperature in heavy water. Viscosity also increases faster upon cooling in heavy water, causing…

Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…

The isotope effect in the melting temperature of ice Ih has been studied by free energy calculations within the path integral formulation of statistical mechanics. Free energy differences between isotopes are related to the dependence of…

H2O is one of the most important substances needed in sustaining life; but yet not much is known about its ground state. Here, a previously unidentified anomaly is identified in the form of a minimum in the imaginary part of the dielectric…

Water shows anomalous properties that are enhanced upon supercooling. The unusual behavior is observed in both H$_2$O and D$_2$O, however with different temperature dependences for the two isotopes. It is often noted that comparing the…

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…

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…

In order to identify and quantitatively analyze the anharmonicity of phonons relevant to the anomalous thermal expansion in the Ih phase of ice, we performed neutron inelastic scattering measurements of the phonon spectrum as a function of…

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 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…

Water is ubiquitously important but least known. This perspective features the latest finding of two exotic forms of water called quasisolid and supersolid phases due to the cooperativity and disparity of the O:H-O bond in its segmental…

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 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…