1Deptt. of Chemistry, Samta College, Jandaha, Vaishali, Bihar, India
2Deptt. of Chemistry, S.N.S. College Hajipur, Vaishali, Bihar, India
3Research Scholar, Department of Chemistry, Samta College, Jandaha, Vaishali, Bihar, India
4Research Scholar, University Department of Electronic Science, B.R.A.B.U., Muzaffarpur, Bihar, India
5Sr. Science Teacher, Physics, Shankar plus two High School, Mahna, Begusarai, Bihar, India
We have studied a computer simulations of the surface structure and chemical composition in NiAl for three low index surface orientations and three bulk compositions. We have applied a grand canonical Monte Carlo method in conjuction with a embedded atom potential fit to a large database. We found that the chemical composition of the (110) surface is very close to the bulk composition. For the (100) and (111) surface orientations, the Al termination contains some percentage of Ni atoms in the form of antisites and for the (111) orientation also a significant amount of surface vacancies and adatoms exist. The Ni termination of both surfaces are unstable and transform to Al terminations.
Simulation, Surface orientation, Index, Embedded, Surface structure, Chemical composition, Bulk composition
