Caged clusters in Al_(11)Ir_4: Structural transition and insulating phase

Marek Mihalkovic; C. L. Henley

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Caged clusters in Al_(11)Ir_4: Structural transition and insulating phase

机译：Al_（11）Ir_4中的笼状团簇：结构转变和绝缘相

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Using pair potentials fitted to an ab initio database, combined with replica-exchange simulated annealing, we show that the complex, quasicrystal-related Al_(11)Ir_4 compound contains a nonstandard version of the "pseudo-Mackay" icosahedral cluster, with nonicosahedral inner Al_(11)Ir_4 and/or Al_9Ir clusters that exist in various orientations and account for partial occupancies in the reported structure. We found two different compositions with different orientationally ordered grounds, each doubling the (cubic) unit cell and each reached by a first-order thermal transition. One of these is metallic and the other is insulating.

机译：使用拟合从头算数据库的成对电势，并与复制交易模拟退火相结合，我们显示与准晶体相关的复杂Al_（11）Ir_4化合物包含非标准版本的“伪Mackay”二十面体簇，内部具有二十面体Al_（11）Ir_4和/或Al_9Ir团簇以不同的方向存在，并说明了报告结构中的部分占用。我们发现了两种具有不同取向有序地基的不同成分，每种成分都使（立方）晶胞倍增，并且每种成分都通过一阶热转变达到。其中一种是金属的，另一种是绝缘的。

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来源
《Physical review》 |2013年第6期|064201.1-064201.10|共10页
作者
Marek Mihalkovic; C. L. Henley;
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作者单位

Institute of Physics, Slovak Academy of Sciences, 84511 Bratislava, Slovakia;

Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York, 14853-2501, USA;

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正文语种 eng
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crystallographic aspects of phase transformations; pressure effects; quasicrystals; crystal binding; cohesive energy; order-disorder transformations; statistical mechanics of model systems;

机译：相变的晶体学方面;压力影响;准晶体晶体结合内聚能有序-无序转换;模型系统的统计力学;

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7. Caged clusters in Al$_{11}$Ir$_4$: structural transition and insulating phase [O] . Mihalkovič, Marek, Henley, C. L. 2012

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Caged clusters in Al_(11)Ir_4: Structural transition and insulating phase

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