报告题目：Computational Materials Discovery: the Breakthrough of Evolution

报 告 人：Artem Oganov，纽约州立大学石溪分校

报告时间：6月28日上午10:00

报告地点：物理系三楼报告厅

报告摘要：Thanks to powerful evolutionary algorithms, in particular to the USPEX method [1-3], it is now possible to predict both the stable compounds and their crystal structures at arbitrary P,T-conditions, given just the set of chemical elements. Recent developments include the extension of this algorithm to molecular crystals [4] (which allowed large structures to be handled easily, leading to revision of high-pressure structures of Mg(BH4)2 [5], proving Filinchuk’s “experimental” structure to be incorrect) and a new technique called evolutionary metadynamics [6]. Some of the results that I will discuss include:

1. Theoretical and experimental evidence for a new stable high-pressure phase of boron, γ-B [7], showing superhardness and charge transfer between boron atoms.

2. New high-pressure phase, a transparent insulator, predicted and observed in sodium [8].

3. Establishment of the structure of a carbon allotrope – M-carbon [1,9].

4. Predicted stability of xenon oxides at pressures > 83 GPa, with implications for the geochemistry of Xe [10].

5. Predicted stability of “impossible” chemical compounds – such as Na₃Cl, Na₂Cl, Na₃Cl₂, NaCl₃, NaCl₇[11], Mg₃O₂and MgO₂[12]. These compounds become stable under pressure and we already have compelling experimental evidence for some of them [11].

References

[1] Oganov A.R., Glass C.W., J.Chem.Phys. 124, 244704 (2006).

[2] Oganov A.R., Lyakhov A.O., Valle M. Acc. Chem. Res. 44, 227-237 (2011).

[3] Lyakhov A.O., Oganov A.R., Stokes H.T., Zhu Q., Comp. Phys. Comm. 184, 1172-1182 (2013).

[4] Zhu Q., Oganov A.R., Glass C.W., Stokes H.T. Acta Cryst. B68, 215-226 (2012).

[5] Zhou X.-F., Oganov A.R., Qian G.R., Zhu Q. Phys. Rev. Lett. 109, 245503 (2012).

[6] Zhu Q., Oganov A.R., Lyakhov A.O. Cryst.Eng.Comm. 14, 3596-3601 (2012).

[7] Oganov A.R., Chen J., Gatti C., et al., Nature 457, 863 (2009).

[8] Ma Y., Eremets M.I., Oganov A.R., et al., Nature 458, 182 (2009).

[9] Boulfelfel S.E., Oganov A.R., Leoni S. Scientific Reports 2, art. 471 (2012).

[10] Zhu Q., Jung D.Y., Oganov A.R., et al. Nature Chemistry 5, 61-65 (2013).

[11] Zhang W.W., Oganov A.R., Goncharov A.F., et al., http://arxiv.org/abs/1211.3644 (2013). [

12] Zhu Q., Oganov A.R., Lyakhov A.O., Phys. Chem. Chem. Phys. 15, 7796-7700 (2013).