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Surface energy and the early stages of oxidation of NiAl(110)

机译：NiAl（110）的表面能和早期氧化

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We have studied the (110) surface of NiAl, an ordered alloy of B2 structure, using a plane-wave pseudopotential method. The clean surface and several oxidized surfaces were investigated, with oxygen coverages up to 1.5 ML (1 ML = 1 O-atom per surface metal atom). In order to compare the energies of the oxidized structures, which comprise different numbers of metal and oxygen atoms, one has to take account of the chemical potentials of the Ni, Al and O. To this end, for each system, we have applied simple analytic models to study their surface energy as a function of temperature, alloy stoichiometry (assumed to be near 50-50) and oxygen partial pressure. The calculations predict how, at oxygen pressures just above the threshold for decomposing NiAl, the clean surface should be coated by an alumina layer, with the consequent depletion of Ni near the surface. Varying stoichiometry has the relatively minor effect of shifting the crossovers in oxygen pressure at which different oxidized surfaces become stable.
机译：我们已经使用平面波pseudo势方法研究了B2结构的有序合金NiAl的（110）表面。研究了清洁的表面和一些氧化的表面，氧覆盖率高达1.5 ML（每个表面金属原子1 ML = 1 O原子）。为了比较由不同数量的金属和氧原子组成的氧化结构的能量，必须考虑Ni，Al和O的化学势。为此，对于每个系统，我们都应用了简单的方法解析模型来研究其表面能随温度，合金化学计量比（假设接近50-50）和氧分压的变化。该计算预测了在氧气压力刚好高于分解NiAl的阈值的情况下，应该用氧化铝层涂覆干净的表面，从而在表面附近耗尽镍。改变化学计量比具有相对较小的影响，即改变不同氧化表面变得稳定的氧气压力交叉点。

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