Molecular dynamics study of solid state interfacial reaction in the Ni-Mo system |
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Authors: | Q Zhang WS Lai and BX Liu |
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Affiliation: | (1) Department of Materials Science and Engineering, Tsinghua University, Beijing, 100084, China |
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Abstract: | Based on the Finnis–Sinclair formalism, an n-body Ni-Mo potential is constructed and the potential with optimized parameters
is able to reproduce some physical properties of several Ni-Mo alloy phases. Molecular dynamics simulation with the constructed
potential is performed to study the detailed process of solid-state interfacial reaction in the Ni/Mo multilayers upon isothermal
annealing at medium temperatures. It is found that in the sandwich model or the bilayer model, interfacial reaction can take
place down to 350 °C and is initiated through interface-crossing atomic diffusion, resulting in alloying and amorphization.
The planar growth of the amorphous interlayer shows an asymmetric behavior, i.e., consuming the Ni lattice at a higher speed
than the Mo lattice, leading to some intermediate stages where an Ni-enriched amorphous phase coexists with a small amount
of unreacted Mo crystal. Moreover, it is revealed that 21 at.% Mo atoms in the Ni lattice reaches a critical value, resulting
in a crystal-to-amorphous transition, while the critical concentration for collapsing of the Mo lattice is up to 25 at.% Ni.
It follows that the above difference in the solubilities is regarded as the physical origin of asymmetric growth. Kinetically,
the growth of the amorphous layer is found to follow a t
1/2 law, indicating that solid-state amorphization is indeed through a diffusion-limited reaction.
This revised version was published online in July 2006 with corrections to the Cover Date. |
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Keywords: | Asymmetric growth Molecular dynamics simulation N-body potential Solid state interfacial reaction |
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