Chromium: Structure and Elastic Properties
In Chromium and Chromium alloys antiferromagnetic ordering and spin-density-waves (SDW) states are at the origin of many physical properties like thermal expansion, elastic constants, and electrical resistivity among others.
This document summarizes structural and elastic properties of Chromium, computed from
first principles.
The MEDEA MT module provides an algorithm for performing fully automated stress-strain analysis for any type of crystal structure. In short, MT does the following:
- Analyze symmetry of input structure
+Apply strains required to calculate elastic coefficients for this symmetry - Invoke VASP to compute the stress tensor for each strained systems
- Run a least square fit on stress tensor data to predict elastic coefficients
- Derive bulk modulus and other related thermo-mechanical data
Full Version (pdf):
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
- Ab initio vs literature stiffness values for Ga: a caveat about crystal settings
- Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress
- 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
- Ab Initio Calculations for Industrial Materials Engineering: Successes and Challenges
- Crystal Structure of Glucose: Placing Hydrogen Atoms by Computations