Role of short-range atom-atom forces in formation of the orientational structure of simple molecular crystals

An attempt is made to explain the appearance of certain phases having different orientational and spatial structures in the phase diagram of crystals formed by tetrahedral molecules. The classical Monte Carlo method is applied to solid heavy methane CD₄ and the role of various contributions to the non-central intermolecular interactions in formation of the orientational structure in simple molecular crystals is assessed.

Key words: phase diagram, Monte Carlo simulation, heavy methane, molecular rotation, atom-atom interactions.

References

1. V. G. Manzhelii, Structure and Thermodynamic Properties of Cryocrystals, Handbook, Begell House (1999). Google Scholar

2. A. V. Nikitin, M. Rey, and Vl. G. Tyuterev, J. Chem. Phys. 145, 114309 (2016). CrossRef Google Scholar

3. J. W. Stewart, J. Phys. Chem. Solids 12, 122 (1959). CrossRef Google Scholar

4. W. Press, J. Chem. Phys. 56, 2597 (1972). CrossRef Google Scholar

5. D. van der Putten, N. J. Trappeniers, and K. O. Prins, Physica B 124, 193 (1984). CrossRef Google Scholar

6. H. M. James and T. A. Keenan, J. Chem. Phys. 31, 12 (1969). CrossRef Google Scholar

7. P. Isnard, D. Robert, and L. Galatry, Molec. Phys. 31, 789 (1976). CrossRef Google Scholar

8. L. Yakub and E. Bodiul, J. Low Temp. Phys. 187, 33 (2017). CrossRef Google Scholar

9. S. M. El-Sheikh, K. Barakat, and N. M. Salem, J. Chem. Phys. 124, 124517 (2006). CrossRef Google Scholar

10. E. S. Yakub, Int. J. Thermophys. 22, 505 (2001). CrossRef Google Scholar

11. R. Y. Rubinstein and D. P. Kroese, Simulation and the Monte Carlo Method, 3rd ed, Wiley Series in Probability and Statistics (2017). Google Scholar

12. D. van der Putten and K. O. Prins, Int. J. Thermophys. 10, 1205 (1989). CrossRef Google Scholar

13. S. J. Stuart, A. B. Tutein, and J. A. Harrison, J. Chem. Phys. 112, 6472 (2000). CrossRef Google Scholar

14. T. C. O’Connor, J. Andzelm, and M. O. Robbins, J. Chem. Phys. 142, 024903 (2015). CrossRef Google Scholar

15. T. Yamamoto and Y. Kataoka, Phys. Rev. Lett. 20, 1 (1968). CrossRef Google Scholar

16. A. I. Krivchikov, P. Stachowiak, E. Pisarska, and A. Jeżowski, Phys. Rev. B 75, 012303 (2007). CrossRef Google Scholar

17. L. Yakub and E. Yakub, J. Chem. Phys. 136, 144508 (2012). CrossRef Google Scholar