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Cluster expansion of electronic excitations: Application to fcc Ni-Al alloys

机译:电子激发的簇扩展:在fcc Ni-Al合金中的应用

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The cluster expansion method is applied to electronic excitations and a set of effective cluster densities of states (ECDOS) is defined, analogous to effective cluster interactions (ECls). The ECDOSs are used to generate alloy thermodynamic properties as well as the equation of state (EOS) of electronic excitations for the fcc Ni-AI systems. When parent clusters have a small size, the convergence of the expansion is not so good but the electronic density of state (DOS) is well reproduced. However, the integrals of the DOS such as the cluster expanded free energy, entropy, and internal energy associated with electronic excitations are well described at the level of the tetrahedron-octahedron cluster approximation, indicating that the ECDOS is applicable to produce electronic ECls for cluster variation method (CVM) or Monte Carlo calculations. On the other hand, the Grueneisen parameter, calculated with first-principles methods, is no longer a constant and implies that the whole DOS profile should be considered for EOS of electronic excitations, where ECDOS adapts very well for disordered alloys and solid solutions.
机译:团簇扩展方法应用于电子激发,并定义了一组有效的团簇状态密度(ECDOS),类似于有效的团簇交互作用(ECls)。 ECDOS用于生成fcc Ni-AI系统的合金热力学性质以及电子激发的状态方程(EOS)。当母簇尺寸较小时,扩展的收敛性不是很好,但是可以很好地再现状态电子密度(DOS)。但是,在四面体-八面体簇近似的水平上很好地描述了DOS的积分,例如簇的扩展自由能,熵和与电子激发相关的内部能,这表明ECDOS适用于产生簇的电子ECl变化方法(CVM)或蒙特卡洛计算。另一方面,使用第一性原理方法计算的Grueneisen参数不再是常数,这意味着对于电子激发的EOS应该考虑整个DOS轮廓,其中ECDOS非常适合无序合金和固溶体。

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