Skip to main content
    • Aa
    • Aa

Modeling of Early Stages of Formation of Poly-CO

  • I. G. Batyrev (a1), W. D. Mattson (a1) and B. M. Rice (a1)

We studied the early stages of polymerization of CO under pressure. We performed DFT simulations of 128 and 432 atom models. Structures of random networks found at zero temperature were used for equilibration at 100 K by employing first principles MD. We found that the polymerization begins at 7 - 8 GPa and slightly depends on the size of the model. It turned out that there are several metastable phases of the extended CO solid, corresponding to different compression pressures from 7 - 8 GPa to 15-18 GPa with different numbers of CO fragments, not connected to the random network. We also found that the transition to the phases is irreversible which results in hysteresis loops. Random network structures obtained, say, under 18 GPa could exist at 3 GPa, whereas compression to 3 GPa results in the delta phase of CO crystal, with intact CO fragments and minor distortion of the cubic phase. To analyze the random structure fragments we calculated normal modes and IR intensities using the dipole approximation. Contributions from the main motifs of the random network are identified and compared with experimental IR measurements.

Linked references
Hide All

This list contains references from the content that can be linked to their source. For a full set of references and notes please see the PDF or HTML where available.

1. M.J. Lipp , W.J. Evan , B.J. Bayer and C.-S. Yoo , Nature Materials, 4, 211, (2005).

2. S. Bernard , G.L. Chiarotti , S. Scandolo and E. Tosatti ., Phys. Rev. Let. 81, 2092, (1998).

3. R.L. Mills , R. Olinger . and D.T Cromer , J. Chem. Phys, 84, 2837, (1986).

4. V.V Brazhkin , J. Phys. Condens Matter, 18, 9643, (2006).

5. M. Ceppatelli. , M. Serdyukov , R. Bini and H.J. Jodl , J. Phys. Chem., B 113, 6652, (2009).

6. J. VandeVondele , M. Krack. , F. Mohamed , M. Parrinello , T. Chassaing and J. Hutter , Comp. Phys. Communications, 167, 103, (2005).

Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *



Altmetric attention score

Full text views

Total number of HTML views: 0
Total number of PDF views: 4 *
Loading metrics...

Abstract views

Total abstract views: 58 *
Loading metrics...

* Views captured on Cambridge Core between September 2016 - 30th May 2017. This data will be updated every 24 hours.