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Crystal Field Theory - Octahedral Complexes

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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.
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Related Experiment Video

Updated: May 13, 2026

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Optimization of Crystal Growth for Neutron Macromolecular Crystallography

Published on: March 13, 2021

Phase-field-crystal study of solute trapping.

Harith Humadi¹, Jeffrey J Hoyt, Nikolas Provatas

¹Department of Materials Science and Engineering and Brockhouse Institute for Materials Research, McMaster University, 1280 Main Street West, Hamilton, Canada L8S-4L7.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|March 19, 2013

Summary

This study explores solute trapping in binary alloys using a phase-field-crystal model. Introducing wavelike dynamics leads to complete solute trapping at finite velocities, differing from purely diffusive models.

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Optimization of Crystal Growth for Neutron Macromolecular Crystallography

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Area of Science:

Materials Science
Computational Physics
Physical Chemistry

Background:

Understanding solute trapping is crucial for controlling alloy properties.
Existing models often simplify the complex dynamics at the crystal-melt interface.

Purpose of the Study:

To investigate solute trapping in binary alloys by incorporating two time scales into the phase-field-crystal model.
To analyze the impact of diffusive and wavelike dynamics on solute trapping properties.
To compare model predictions with established theories.

Main Methods:

Utilized a phase-field-crystal model for binary alloys.
Incorporated two distinct time scales to represent different dynamics.
Simulated scenarios with purely diffusive dynamics.
Simulated scenarios with wavelike dynamics in density and concentration fields.

Main Results:

Diffusive dynamics align with the Kaplan-Aziz model, showing the segregation coefficient (K) approaching unity at infinite velocity.
Wavelike dynamics introduce a new kinetic regime, predicting complete solute trapping at a finite velocity.
The study demonstrates a transition in solute trapping behavior based on the nature of interface dynamics.

Conclusions:

The phase-field-crystal model with dual time scales effectively captures diverse solute trapping behaviors.
Wavelike dynamics play a significant role in solute trapping, enabling complete trapping at finite velocities.
This research provides insights into controlling alloy solidification and microstructure through interface kinetics.