Discovering new negative thermal expansion (NTE) materials is a great challenge in
experiment. Meanwhile, the machine learning (ML) method can be another approach to …

With the rapid development of negative thermal expansion (NTE) materials, there is an
increasing need to explore the underlying mechanisms behind NTE, particularly the phonon …

In contrast to cubic ZrW 2 O 8 and ZrMo 2 O 8, which have isotropic negative thermal
expansion, the compounds Sc 2 (WO 4) 3 and Sc 2 (MoO 4) 3 with the orthorhombic …

Low-pressure ice forms, such as hexagonal and cubic ice, expand on cooling below
temperature 60 K. This negative thermal expansivity has been explored in terms of phonon …

The anomalous volume isotope effect (VIE) of ice Ih is calculated and analyzed based on the
quasi-harmonic approximation to account for nuclear quantum effects in the Helmholtz free …

Intermolecular vibrations and volumetric properties are investigated using the
quasiharmonic approximation with the TIP4P/2005, TIP4P/Ice, and SPC/E potential models …

Dispersion models are necessary for precise determination of the dielectric response of
materials used in optical and microelectronics industry. Although the study of the dielectric …

We have investigated the anisotropic thermal expansion of graphite using ab-initio
calculations of the implicit and explicit anharmonicity of phonons, which occur due to change …

Precise estimation of neutron thermalization in moderators relies on high-fidelity thermal
scattering cross-section data governed by the thermal scattering law (TSL). The Institut de …

We calculate the thermal expansivity of ice I for the monatomic mW model using the quasi-
harmonic approximation. It is found that the original mW model is unable to reproduce the …