Stability of FeAl(110) alloy surface structures: a first-principles study |
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| Authors: | J L Pan J Ni and B Yang |
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| Institution: | 1.Department of Physics and Key Laboratory of Atomic and
Molecular Nanoscience (Ministry of Education), Tsinghua University,Beijing,P.R. China;2.School of Physics Science and
Technology, Central South University,Changsha,P.R. China |
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| Abstract: | We have studied the stability of FeAl(110) alloy surface
structures by first-principles calculations. A general method is
employed to determine the allowed chemical potential range for the
surface structures of alloys with several bulk ground state
structures. We show that there are three stable surface structures,
the Fe:Al=1:1, Fe:Al=1:2 and Fe:Al=1:3 surface structures, within
the allowed chemical potential range for FeAl bulk. In the three
stable surface structures, surface buckling extends deep into the
bulk layers. For the Fe:Al=1:1 surface structure, the surface Al
atoms displace outwards and surface Fe atoms move inwards relative
to their bulk positions. The Fe:Al=1:2 and Fe:Al=1:3 surfaces show
large surface rippling due to composition reconstruction of the
surface. |
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| Keywords: | |
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