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

Related Concept Videos

Nuclear Transmutation

Nuclear Transmutation

Nuclear transmutation is the conversion of one nuclide into another. It can occur by the radioactive decay of a nucleus, or the reaction of a nucleus with another particle. The first manmade nucleus was produced in Ernest Rutherford’s laboratory in 1919 by a transmutation reaction, the bombardment of one type of nuclei with other nuclei or with neutrons. Rutherford bombarded nitrogen-14 atoms with high-speed α particles from a natural radioactive isotope of radium and observed protons being...

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

You might also read

Related Articles

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

Sort by

Same author

Structural and optical studies of fluoride ion binding using N-heteroaromatic ligands.

Dalton transactions (Cambridge, England : 2003)·2024

Same author

The effect of worked material hardness on stone tool wear.

PloS one·2022

Same author

The mineralogy and structure of use-wear polish on chert.

Scientific reports·2020

Same author

Polymorphism in the 1:1 Charge-Transfer Complex DBTTF-TCNQ and Its Effects on Optical and Electronic Properties.

Advanced electronic materials·2018

Same author

A charge optimized many-body (COMB) potential for titanium and titania.

Journal of physics. Condensed matter : an Institute of Physics journal·2014

Same author

Structure and energetics of 180° domain walls in PbTiO3 by density functional theory.

Journal of physics. Condensed matter : an Institute of Physics journal·2011

Search research articles

Related Experiment Video

Updated: May 22, 2026

Preparing an Isotopically Pure 229Th Ion Beam for Studies of 229mTh

Preparing an Isotopically Pure ²²⁹Th Ion Beam for Studies of ^229mTh

Published on: May 3, 2019

Atomistic models to investigate thorium dioxide (ThO2).

Rakesh K Behera¹, Chaitanya S Deo

¹Nuclear and Radiological Engineering Program, George W Woodruff School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA. rakesh.behera@me.gatech.edu

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|May 12, 2012

Summary

Developing interatomic potentials for thorium dioxide (ThO2) enhances understanding of this nuclear fuel. These potentials aid in predicting ThO2 properties for improved nuclear energy applications.

More Related Videos

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Growth and Electrostatic/chemical Properties of Metal/LaAlO₃/SrTiO₃ Heterostructures

Published on: February 8, 2018

Atom Probe Tomography Analysis of Exsolved Mineral Phases

Atom Probe Tomography Analysis of Exsolved Mineral Phases

Published on: October 25, 2019

Related Experiment Videos

Last Updated: May 22, 2026

Preparing an Isotopically Pure 229Th Ion Beam for Studies of 229mTh

Preparing an Isotopically Pure ²²⁹Th Ion Beam for Studies of ^229mTh

Published on: May 3, 2019

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Growth and Electrostatic/chemical Properties of Metal/LaAlO₃/SrTiO₃ Heterostructures

Published on: February 8, 2018

Atom Probe Tomography Analysis of Exsolved Mineral Phases

Atom Probe Tomography Analysis of Exsolved Mineral Phases

Published on: October 25, 2019

Area of Science:

Materials Science
Nuclear Engineering
Computational Physics

Background:

Thorium dioxide (ThO2) is a promising nuclear fuel candidate.
ThO2 offers advantages over uranium dioxide (UO2) in proliferation resistance, fuel cycle length, burn-up, and waste characteristics.
Current understanding of ThO2 at the atomic level is less comprehensive than UO2.

Purpose of the Study:

To develop and validate interatomic potentials for ThO2.
To improve the atomic-level understanding of thorium-based nuclear fuels.
To enable accurate predictions of ThO2 properties for nuclear energy applications.

Main Methods:

Developed eight interatomic potential descriptions for ThO2.
Fitted potentials using experimental data: lattice parameter, elastic constants, and static dielectric constants.
Calculated structural, elastic, phase stability, defect, and surface properties using the developed potentials.

Main Results:

Successfully developed and assessed eight interatomic potentials for ThO2.
Calculated various material properties, including structural, elastic, and defect energetics.
Compared computational results with experimental data and first-principles calculations for validation.

Conclusions:

The developed interatomic potentials provide a valuable tool for studying ThO2.
These potentials enhance the atomic-level understanding of thorium-based nuclear fuels.
The findings support the further development and application of ThO2 in nuclear energy.