学术活动发布与订制系统

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], Mg₃O₂ and MgO₂ [12]. These compounds become stable under pressure and we already have compelling experimental evidence for some of them [11].

[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).

Artem Oganov教授于1975年3月生于俄罗斯莫斯科，2002年博士毕业于英国伦敦大学学院，2003-2007年执教于瑞士苏黎世联邦理工学院，2008年起执教于美国纽约州立大学石溪分校，2010年晋升正教授。截至2012年已发表文章100多篇，包括Nature、Nature Chemistry、Nature Materials、Acc. Chem. Res.、PNAS、PRL和Scientific Reports等世界顶级刊物，总引用3600余次，H因子30。

Oganov教授主导开发的USPEX晶体结构预测算法及软件能够基于能量、力学和功能性质直接由化学元素周期表预测团簇、表面、块材、分子晶体、变成分结构和相变路径。目前有1200多个研究者（组）在采用该软件开展材料研发工作。他是“新闻周刊”评选的二十位俄罗斯籍著名海外科学家之一和“福布斯”评选的十位最成功的俄罗斯籍科学家之一。Oganov教授于2012年8月入选我国中组部第八批“千人计划（创新人才短期项目）”，受聘于西北工业大学材料学院，合作者为张立同院士和成来飞教授创新团队。2013年4月入选俄罗斯Mega Grant计划（巨额资助计划），受聘于莫斯科物理技术学院（Moscow Institute of Physics and Technology）。