Interatomic potential parameters for potassium tetrachlorozincate and their application to modelling its phase transformations.

Acta Crystallogr A

Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Riccarton, Edinburgh EH14 4AS, Scotland.

Published: May 2001

An empirical fitting procedure is applied to derive interatomic potential parameters for a model phase transition system, namely potassium tetrachlorozincate (K(2)ZnCl(4)). The derived potential is found to reliably model the known crystallographic structure for the ferroelectric and paraelectric phases of this compound. Potential transferability is demonstrated by applying the parameters derived to the optimization of the known molecular structure for a similar inorganic system (rubidium tetrachlorozincate).

Download full-text PDF

Source
http://dx.doi.org/10.1107/s0108767300017955DOI Listing

Publication Analysis

Top Keywords

interatomic potential
8
potential parameters
8
potassium tetrachlorozincate
8
parameters potassium
4
tetrachlorozincate application
4
application modelling
4
modelling phase
4
phase transformations
4
transformations empirical
4
empirical fitting
4

Similar Publications

Attention-Based Interpretable Multiscale Graph Neural Network for MOFs.

J Chem Theory Comput

January 2025

The State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016, China.

Metal-organic frameworks (MOFs) hold great potential in gas separation and storage. Graph neural networks (GNNs) have proven effective in exploring structure-property relationships and discovering new MOF structures. Unlike molecular graphs, crystal graphs must consider the periodicity and patterns.

View Article and Find Full Text PDF

We introduce the alchemical harmonic approximation (AHA) of the absolute electronic energy for charge-neutral iso-electronic diatomics at fixed interatomic distance d0. To account for variations in distance, we combine AHA with this ansatz for the electronic binding potential, E(d)=(Eu-Es)Ec-EsEu-Esd/d0+Es, where Eu, Ec, Es correspond to the energies of the united atom, calibration at d0, and the sum of infinitely separated atoms, respectively. Our model covers the two-dimensional electronic potential energy surface spanned by distances of 0.

View Article and Find Full Text PDF

Magnesium hydride (MgH) is a promising material for solid-state hydrogen storage due to its high gravimetric hydrogen capacity as well as the abundance and low cost of magnesium. The material's limiting factor is the high dehydrogenation temperature (over 300 °C) and sluggish (de)hydrogenation kinetics when no catalyst is present, making it impractical for onboard applications. Catalysts and physical restructuring (e.

View Article and Find Full Text PDF

Metal-organic frameworks such as MOF-303 and MOF-LA2-1 have demonstrated exceptional performance for water harvesting applications. To enable a reticular design of such materials, an accurate prediction of the adsorption properties with chemical accuracy and fully accounting for the flexibility is crucial. The computational prediction of water adsorption properties in MOFs has become standard practice, but current methods lack the predictive power needed to design new materials.

View Article and Find Full Text PDF

This investigation explores the potential of co-incorporating nickel (Ni) and cobalt (Co) into copper oxide (CuO) nanostructures for bifunctional electrochemical charge storage and oxygen evolution reactions (OER). A facile wet chemical synthesis method is employed to co-incorporate Ni and Co into CuO, yielding diverse nanostructured morphologies, including rods, spheres, and flake. The X-ray diffraction (XRD) and Raman analyses confirmed the formation of NiCo-CuO nanostructure, with minor phases of nickel oxide (NiO) and cobalt tetraoxide (CoO).

View Article and Find Full Text PDF

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!