Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Search research articles

Related Experiment Videos

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

E S Ferrari¹, K J Roberts, G B Thomson

¹Centre for Molecular and Interface Engineering, Department of Mechanical and Chemical Engineering, Heriot-Watt University, Riccarton, Edinburgh EH14 4AS, Scotland.

Acta Crystallographica. Section A, Foundations of Crystallography

|April 28, 2001

Summary

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Intranetwork variation in neoadjuvant therapy delivery for borderline resectable and locally advanced pancreatic cancer: a UK multicentre cohort study.

Annals of the Royal College of Surgeons of England·2026

Same author

Isotropy of Cosmic Rays beyond 10^{20} eV Favors Their Heavy Mass Composition.

Physical review letters·2024

Same author

Correction: Recurrent disease detection after resection of pancreatic ductal adenocarcinoma using a recurrence-focused surveillance strategy (RADAR-PANC): protocol of an international randomized controlled trial according to the Trials within Cohorts design.

Trials·2024

Same author

Recurrent disease detection after resection of pancreatic ductal adenocarcinoma using a recurrence-focused surveillance strategy (RADAR-PANC): protocol of an international randomized controlled trial according to the Trials within Cohorts design.

Trials·2024

Same author

An extremely energetic cosmic ray observed by a surface detector array.

Science (New York, N.Y.)·2023

Same author

Outcomes of normothermic machine perfusion of liver grafts in repeat liver transplantation (NAPLES initiative).

The British journal of surgery·2022

Researchers developed interatomic potential parameters for potassium tetrachlorozincate (K(2)ZnCl(4)) to model its ferroelectric and paraelectric phases. The potential accurately predicted structures and was transferable to rubidium tetrachlorozincate.

Area of Science:

Materials Science
Computational Chemistry
Solid State Physics

Background:

Potassium tetrachlorozincate (K(2)ZnCl(4)) is a model system exhibiting phase transitions.
Accurate interatomic potentials are crucial for simulating material properties and phase transitions.

Purpose of the Study:

To derive and validate interatomic potential parameters for K(2)ZnCl(4) using an empirical fitting procedure.
To assess the transferability of these parameters to similar inorganic systems.

Main Methods:

Empirical fitting of interatomic potential parameters.
Crystallographic structure modeling for ferroelectric and paraelectric phases.
Application of derived parameters to rubidium tetrachlorozincate.

Related Experiment Videos

Main Results:

Successfully derived interatomic potential parameters for K(2)ZnCl(4).
The derived potential accurately models the known crystallographic structures of both ferroelectric and paraelectric phases.
Demonstrated transferability of the potential parameters to rubidium tetrachlorozincate.

Conclusions:

The developed interatomic potential provides a reliable model for K(2)ZnCl(4) phase transitions.
The study highlights the potential for transferable interatomic potentials in inorganic systems.