EMBEDDED-ATOM METHOD - DERIVATION AND APPLICATION TO IMPURITIES, SURFACES, AND OTHER DEFECTS IN METALS
EMBEDDED-ATOM METHOD - DERIVATION AND APPLICATION TO IMPURITIES, SURFACES, AND OTHER DEFECTS IN METALS
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DOI：
10.1103/physrevb.29.6443
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发表时间：
1984-01-01
影响因子：
3.7
通讯作者：
BASKES, MI
中科院分区：
文献类型：
--
作者：
DAW, MS;BASKES, MI
我们开发了嵌入原子方法[物理学]。Rev. Lett. 50, 1285(1983)]，基于密度泛函理论，作为一种计算现实金属系统基态特性的新方法。我们利用嵌入能量推导出金属总能量的表达式，从中我们得到了几个基态性质，如晶格常数、弹性常数、升华能和空位形成能。我们半经验地获得了Ni和Pd的嵌入能量和伴随的对势，并用它们来处理几个问题：（100）、（110）和（111）面的表面能和弛豫；氢在大块金属中的性质（氢迁移、氢与空位的结合和氢化物相中的晶格膨胀）；氢在（100）、（110）和（111）表面上的结合位点和吸附能；最后是Ni的断裂以及氢对断裂的影响。我们强调氢和表面的问题，因为它们都不能用对势来处理。该方法与实验结果的一致性、对实际问题的适用性以及技术的简单性使其成为金属缺陷原子化研究的有效工具。
We develop the embedded-atom method [Phys. Rev. Lett. 50, 1285 (1983)], based on density-functional theory, as a new means of calculating ground-state properties of realistic metal systems. We derive an expression for the total energy of a metal using the embedding energy from which we obtain several ground-state properties, such as the lattice constant, elastic constants, sublimation energy, and vacancy-formation energy. We obtain the embedding energy and accompanying pair potentials semiempirically for Ni and Pd, and use these to treat several problems: surface energy and relaxation of the (100),(110), and (111) faces; properties of H in bulk metal (H migration, binding of H to vacancies, and lattice expansion in the hydride phase); binding site and adsorption energy of hydrogen on (100),(110), and (111) surfaces; and lastly, fracture of Ni and the effects of hydrogen on the fracture. We emphasize problems with hydrogen and with surfaces because none of these can be treated with pair potentials. The agreement with experiment, the applicability to practical problems, and the simplicity of the technique make it an effective tool for atomistic studies of defects in metals.