Journal
PHYSICS OF METALS AND METALLOGRAPHY
Volume 113, Issue 13, Pages 1202-1243Publisher
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0031918X12130017
Keywords
atomistic simulation; molecular dynamics; embedded-atom method; intermetallic compound NiAl; surface segregation; diffusion; alloying reaction
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Funding
- Australian Research Council through its Discovery Project Grants Scheme
- University of Newcastle for the award of a University Fellowship
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The molecular dynamics method is used to provide fundamental insights into surface segregation, bulk diffusion and alloying reaction phenomena in equiatomic Ni-Al systems. This knowledge can serve as a guide for the search and development of economic routes for controlling microstructure and properties of the intermetallic compound NiAl. This paper gives an overview of recent molecular dynamics simulations in the area along with other theoretical calculations and experimental measurements.
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