Surface segregation energies in transition-metal alloys
Surface segregation energies in transition-metal alloys
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DOI：
10.1103/physrevb.59.15990
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发表时间：
1999-06-15
影响因子：
3.7
通讯作者：
Norskov, JK
中科院分区：
文献类型：
--
作者：
Ruban, AV;Skriver, HL;Norskov, JK
我们提出了一个数据库的24 × 24的过渡金属杂质在过渡金属主机的绿色的功能线性松饼锡轨道方法结合相干势和原子球近似，包括多极校正的静电势和能量。我们使用该数据库来建立控制过渡金属合金表面偏析的主要因素。我们发现，计算的趋势很好地描述了弗里德尔的矩形态密度模型，并从简单的趋势，但显着的偏差是由晶体结构的影响。[S0163-1829（99）05424-7]。
We present a database of 24 x 24 surface segregation energies of single transition metal impurities in transition-metal hosts obtained by a Green's-function linear-muffin-tin-orbitals method in conjunction with the coherent potential and atomic sphere approximations including a multipole correction to the electrostatic potential and energy. We use the database to establish the major factors which govern surface segregation in transition metal alloys. We find that the calculated trends are well described by Friedel's rectangular state density model and that the few but significant deviations from the simple trends are caused by crystal structure effects. [S0163-1829(99)05424-7].