Elastic constants of hcp4He: Path-integral Monte Carlo results versus experiment

Luis Aldemar Peña Ardila, Silvio A. Vitiello, Maurice de Koning
2011 Physical Review B  
The elastic constants of hcp ^4He are computed using the path-integral Monte Carlo (PIMC) method. The stiffness coefficients are obtained by imposing different distortions to a periodic cell containing 180 atoms, followed by measurement of the elements of the corresponding stress tensor. For this purpose an appropriate path-integral expression for the stress tensor observable is derived and implemented into the PIMC++ package. In addition to allowing the determination of the elastic stiffness
more » ... nstants, this development also opens the way to an explicit atomistic determination of the Peierls stress for dislocation motion using the PIMC technique. A comparison of the results to available experimental data shows an overall good agreement of the density dependence of the elastic constants, with the single exception of C_13. Additional calculations for the bcc phase, on the other hand, show good agreement for all elastic constants.
doi:10.1103/physrevb.84.094119 fatcat:agudm4aaeze7rntyx45u5mjxxa