Molecular dynamics simulation of surface segregation in a (110) B2-NiAl thin film

文献情報

出版日 2010-11-15

DOI 10.1039/C0CP00376J

インパクトファクター 3.676

著者

Elena V. Levchenko, Alexander V. Evteev, Rafal Kozubski, Irina V. Belova, Graeme E. Murch

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要旨

Surface segregation in (110) B2-NiAl film approximately 3 nm thick is investigated by using molecular dynamics simulation with a reliable embedded-atom potential. The simulation is performed for the stoichiometric composition at a temperature of 1500 K, just below the melting temperature of the film model. It is found that the (110) surface is structurally stable but develops adatoms, vacancies and antisites. The coverage of an adatom layer is estimated to be ∼0.07 ML (monatomic layers) and it contains on average ∼95% of Al atoms. The top (surface) and second (subsurface) layers of the (110) surface is the most enriched in Ni relative to the bulk composition. These layers contain on average ∼51% of Ni atoms. The Ni fraction in the third and forth layers of the film is estimated as ∼50.5%. The deeper layers have essentially the bulk composition. Vacancies in the film model are found only on the Ni sublattice. The vacancy concentration on the Ni sublattice in the top layer is ∼7.5%. The second layer almost does not contain vacancies. The next layers have essentially the constant bulk vacancy composition which can be estimated as ∼1.3–1.4%.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Molecular dynamics simulation of surface segregation in a (110) B2-NiAl thin film

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