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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.

Chromium: Structure and Elastic Properties

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