Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Imperfections in Crystal Structure: Non-Stoichiometric Defects01:29

Imperfections in Crystal Structure: Non-Stoichiometric Defects

Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
Imperfections in Crystal Structure: Stoichiometric Point Defects01:26

Imperfections in Crystal Structure: Stoichiometric Point Defects

Schottky defects arise when some lattice points in a crystal, such as those in NaCl, remain unoccupied, creating lattice vacancies without disturbing the overall electrical neutrality of the crystal. This defect is common in ionic crystals where the positive and negative ions are similar in size, as seen in sodium chloride and cesium chloride. The presence of Schottky defects enables the crystal to conduct electricity to a small extent through an ionic mechanism. Electric fields cause nearby...
Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
Propagation of Uncertainty from Systematic Error01:10

Propagation of Uncertainty from Systematic Error

The atomic mass of an element varies due to the relative ratio of its isotopes. A sample's relative proportion of oxygen isotopes influences its average atomic mass. For instance, if we were to measure the atomic mass of oxygen from a sample, the mass would be a weighted average of the isotopic masses of oxygen in that sample. Since a single sample is not likely to perfectly reflect the true atomic mass of oxygen for all the molecules of oxygen on Earth, the mass we obtain from this particular...
Stability of Equilibrium Configuration01:23

Stability of Equilibrium Configuration

Understanding the stability of equilibrium configurations is a fundamental part of mechanical engineering. In any system, there are three distinct types of equilibrium: stable, neutral, and unstable.
A stable equilibrium occurs when a system tends to return to its original position when given a small displacement, and the potential energy is at its minimum. An example of a stable equilibrium is when a cantilever beam is fixed at one end and a weight is attached to the other end. If the weight...
Biasing of Metal-Semiconductor Junctions01:27

Biasing of Metal-Semiconductor Junctions

Biasing metal-semiconductor junctions involves applying a voltage across the junction. Specifically, the metal is connected to a voltage source, while the semiconductor is grounded. This technique is essential for controlling the direction and magnitude of current flow in electronic devices, including diodes, transistors, and photovoltaic cells.
In Schottky junctions, where the semiconductor is n-type, applying a positive voltage to the metal relative to the semiconductor reduces its Fermi...

You might also read

Related Articles

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

Sort by
Same author

Benchmarking Density Functional Theory for Accurate Calculation of Nitride Band Gaps.

Journal of chemical theory and computation·2026
Same author

Understanding noble gas incorporation in mantle minerals: an atomistic study.

Scientific reports·2024
Same author

Multilevel quantum mechanical calculations show the role of promoter molecules in the dehydration of methanol to dimethyl ether in H-ZSM-5.

Physical chemistry chemical physics : PCCP·2024
Same author

An empirical potential for simulating hydrogen isotope retention in highly irradiated tungsten.

Journal of physics. Condensed matter : an Institute of Physics journal·2023
Same author

Interactive molecular dynamics in virtual reality for modelling materials and catalysts.

Journal of molecular graphics & modelling·2023
Same author

Graphene and novel graphitic ZnO and ZnS nanofilms: the energy landscape, non-stoichiometry and water dissociation.

Nanoscale advances·2022

Related Experiment Video

Updated: Jun 19, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
06:44

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Published on: June 9, 2023

Size mismatch effects in oxide solid solutions using Monte Carlo and configurational averaging.

Chris E Mohn1, Mikhail Yu Lavrentiev, Neil L Allan

  • 1Department of Chemistry, University of Oslo, Postbox 1033 Blindern, N0315 Oslo, Norway.

Physical Chemistry Chemical Physics : PCCP
|October 2, 2009
PubMed
Summary

Configurational averaging (CA) and Monte Carlo (MC) simulations reveal how atomic size differences affect binary oxide solid solutions. Properties like enthalpy and entropy scale with volume mismatch, with clustering observed at all sizes.

More Related Videos

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
09:41

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

Published on: May 29, 2018

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
07:24

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

Related Experiment Videos

Last Updated: Jun 19, 2026

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing
06:44

Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

Published on: June 9, 2023

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
09:41

Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides

Published on: May 29, 2018

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
07:24

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid State Physics

Background:

  • Binary oxide solid solutions exhibit complex thermodynamic and structural behaviors.
  • Understanding these properties is crucial for designing new materials with specific functionalities.
  • The impact of atomic size mismatch on these properties requires detailed investigation.

Purpose of the Study:

  • To investigate the influence of volume mismatch between end members on the thermodynamic and structural properties of binary oxide solid solutions.
  • To compare the effectiveness of configurational averaging (CA) and Monte Carlo (MC) simulation methods.
  • To analyze the scaling behavior of mixing enthalpies, entropies, and volumes with varying size mismatches.

Main Methods:

  • Utilized local minima configurational averaging (CA) and Monte Carlo (MC) simulations.
  • Employed a novel CA implementation involving rapid radial distribution function (RDF) calculation and subsequent structural optimization.
  • Investigated both real (CaO-MgO) and hypothetical (CaO-HypO) solid solutions to systematically vary atomic radii.

Main Results:

  • Thermodynamic properties (enthalpies, entropies, volumes of mixing) generally scale quadratically with volume mismatch, except for the largest mismatches.
  • Observed clustering of equally sized atoms in the first coordination shell across all studied volume mismatches.
  • Highlighted the significance of cell-size and vibrational effects, particularly for substantial size mismatches, when comparing CA and MC results.

Conclusions:

  • Atomic size mismatch is a critical factor governing the properties of binary oxide solid solutions.
  • CA and MC simulations provide complementary insights, with vibrational and cell-size effects being important for large mismatches.
  • The findings offer a foundation for predicting and controlling the behavior of mixed oxide systems.