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Determination of Crystal Structures

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...

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Sample Preparation and Transfer Protocol for In-Vacuum Long-Wavelength Crystallography on Beamline I23 at Diamond Light Source

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Stochastic surface walking method for crystal structure and phase transition pathway prediction.

Cheng Shang¹, Xiao-Jie Zhang, Zhi-Pan Liu

¹Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science (Ministry of Education), Department of Chemistry, Fudan University, Shanghai 200433, China. zpliu@fudan.edu.cn.

Physical Chemistry Chemical Physics : PCCP

|July 22, 2014

Summary

A new method, SSW-crystal, efficiently predicts crystal structures and solid-to-solid phase transitions. It overcomes energy barriers to find global minima and reaction pathways without prior knowledge.

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Area of Science:

Materials Science
Computational Chemistry
Crystallography

Background:

Determining crystal structures and understanding solid-to-solid phase transitions are crucial in materials science.
Predicting these properties computationally often faces challenges with high energy barriers and complex pathways.

Purpose of the Study:

To develop an unbiased, general-purpose method for predicting crystal structures and phase transition pathways.
To overcome limitations of existing methods in exploring potential energy surfaces.

Main Methods:

Developed the SSW-crystal method, incorporating stochastic surface walking (SSW) with second derivative information.
Applied small structural perturbations to lattice and atomic degrees of freedom.
Utilized the method for unbiased potential energy surface searching.

Main Results:

Successfully predicted crystal structures and phase transition pathways for various systems (SiO2, SrTiO3, TiO2, Lennard-Jones models).
Demonstrated efficient location of the global minimum (GM) from random initial structures.
Showcased the ability to sample phase transition pathways and identify the lowest energy route.

Conclusions:

The SSW-crystal method is a powerful tool for predicting crystal structures and phase transition mechanisms.
It offers an efficient and unbiased approach to exploring complex energy landscapes in materials.
This method facilitates the discovery of stable crystal phases and transition pathways.