A first-principles approach to finite temperature elastic constants.

@article{Wang2010AFA,
  title={A first-principles approach to finite temperature elastic constants.},
  author={Yi Le Wang and Jin jun Wang and Hui Zhang and Venkateswara Rao Manga and Shun-Li Shang and L Q Chen and Zeheng Liu},
  journal={Journal of physics. Condensed matter : an Institute of Physics journal},
  year={2010},
  volume={22 22},
  pages={
          225404
        }
}
A first-principles approach to calculating the elastic stiffness coefficients at finite temperatures was proposed. It is based on the assumption that the temperature dependence of elastic stiffness coefficients mainly results from volume change as a function of temperature; it combines the first-principles calculations of elastic constants at 0 K and the first-principles phonon theory of thermal expansion. Its applications to elastic constants of Al, Cu, Ni, Mo, Ta, NiAl, and Ni₃Al from 0 K up… CONTINUE READING

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