Calculated surface segregation in transition metal alloys
Calculated surface segregation in transition metal alloys
复制标题
计算的过渡金属合金表面偏析
DOI：
10.1016/s0927-0256(99)00003-8
复制
发表时间：
1999
影响因子：
3.3
通讯作者：
H. Skriver
中科院分区：
文献类型：
--
作者：
A. Ruban;H. Skriver
我们概述了一个组合的数值技术，最近已被用来计算大量的金属和合金的溶解热，表面能和偏析能。基本成分是密度泛函理论，一个绿色函数的方法来制定一个线性松饼-锡轨道的基础上，相干势近似校正电荷转移效应的屏蔽杂质模型，和原子球近似校正较高的多极电荷密度的单电子问题。我们讨论的精度相结合的数值技术和目前的结果为表面偏析的单一杂质，赝晶生长的覆盖层上Ni的稳定性，和偏析的Rh 75 Pt 25配置文件。
We outline a combination of numerical techniques which recently has been used to calculate heats of solution, surface energies and segregation energies for a large number of metals and alloys. The basic ingredients are density functional theory, a Green's function approach to the one-electron problem formulated within a linear muffin-tin orbitals basis, the coherent potential approximation corrected for charge transfer effects by the screened impurity model, and the atomic sphere approximation corrected for the higher multipoles of the charge density. We discuss the accuracy of the combined numerical technique and present results for the surface segregation of single impurities, the stability of pseudomorphically grown overlayers on Ni, and segregation profiles in Rh75Pt25.