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Bulletin of Pure and Applied Sciences-Chemistry (Started in 1982)
eISSN: 2320-320X
pISSN: 0970-4620
Impact Factor: 6.991 (2018)
DOI: 10.5958/2320-320X
Editor-in-Chief:  Dr. Pruthviraj. R.D.
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Article Details

Bulletin of Pure and Applied Sciences-Chemistry (Started in 1982)
Year : 2014, Volume & Issue : Volume-33C, Issue-1and2 (January-December)
Page No. : 43-47, Article Type : Original Aticle
Article DOI : 10.5958/2320-320X.2014.00005.3 (Received on 06 September 2014: Accepted on 29 October 2014)

Surface structure and chemical composition in NiAl

Veena Kumari, Anil Kumar Singh, Nitin Kumar, Minakshi, Ruby Kumari
Author’s Affiliation : Veena Kumari Deptt. of Chemistry, Samta College, Jandaha, Vaishali, Bihar, India. Anil Kumar Singh Deptt. of Chemistry, S.N.S. College Hajipur, Vaishali, Bihar, India. Nitin Kumar Research Scholar, Department of Chemistry, Samta College, Jandaha, Vaishali, Bihar, India. Minakshi Research Scholar, University Department of Electronic Science, B.R.A.B.U., Muzaffarpur, Bihar, India Ruby Kumari Sr. Science Teacher, Physics, Shankar plus two High School, Mahna, Begusarai, Bihar, India.

Corresponding Author : Veena Kumari Deptt. of Chemistry, Samta College, Jandaha, Vaishali, Bihar, India.,
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Abstract

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.
 

Keywords

Simulation, Surface orientation, Index, Embedded, Surface structure, Chemical composition, Bulk composition.
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