MEDEA-MT in Depth: Forsterite Mg₂SiO₄
MEDEA's-MT-Elastic Properties automates the calculation of elastic properties from first-principles.
For a given input system, MT applies symmetry-relevant strains and computes the resulting stress tensor for each deformed structure. The elastic properties are derived by a multi-dimensional least-square fit of the strain-stress data.
This document aims to give a detailed summary of MT’s text output (Job.out)
using the Forsterite Mg₂SiO₄ (Pearsons.1406391) as an example.
The computational approach is from Paul Saxe and published.
Full Version (pdf):
Reference:
Symmetry-general least-squares extraction of elastic coefficients from ab initio total energy calculations
Physical Review B Condensed Matter 63, 174103 (2001)
Search
Learn more about ...
- Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation
- Theoretical investigation of the Pt₃Al ground state
- Effect of Impurity and Alloying Elements on Zirconium (Zr) Grain Boundary Strength and Iodine Adsorption, Dissociation, and Diffusion from First-Principles Computations
- Reconciliation of ab initio theory and experimental elastic properties of Al₂O₃
- Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
- Ab initio vs literature stiffness values for Ga: a caveat about crystal settings
- Ab Initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides
- Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel
- Strength of Ni Grain Boundary and the Effect of Boron
- Ab Initio Calculations for Industrial Materials Engineering: Successes and Challenges