Modeling configurational energetics on multiple lattices through extended cluster expansion
Modeling configurational energetics on multiple lattices through extended cluster expansion
复制标题
通过扩展簇扩展对多个晶格上的构型能量学进行建模
DOI：
10.1103/physrevb.85.144105
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
K. Yuge
中科院分区：
文献类型：
--
作者：
K. Yuge
我们展示了一种扩展的团簇展开(CE)技术的适用性，即可变晶格CE(VLCE)，使得多个晶格上的组态能量学能够被模拟。为了在实际系统中应用，导出了确定VLCE中相互作用的一般条件。作为例子，将VLCE应用于二维晶格上的氮化硼(BN)二元体系。VLCE成功地预测了结构的能量，不仅在用于获得相互作用的晶格上，而且在那些不用于获得相互作用的晶格上。VLCE根据其他晶格的信息合理地预测了BN在蜂窝晶格上的稳定结构。这些事实表明，VLCE为有效地寻找未知给定系统的多个晶格上的稳定和亚稳态结构打开了大门，这是目前的CE所没有做到的。
We demonstrate the applicability of an extended cluster expansion (CE) technique, variable-lattice CE (VLCE), enabling configurational energetics on multiple lattices to be modeled. For application in real systems, the general conditions of determining interactions in VLCE is derived. As an example, VLCE was applied to a boron nitride (BN) binary system on two-dimensional lattices. VLCE successfully predicted the energy of structures, not only on lattices that are used to obtain interactions, but also of structures on those not used to obtain interactions. VLCE reasonably predicts the stable structure of BN on a honeycomb lattice from information about other lattices. These facts indicate that VLCE opens the door to effectively searching for stable as well as metastable structures on multiple lattices for unknown given systems, which has not been achieved by the current CE.