Modelling of the L12 → FCC phase transition in Cu3Au nanoclusters
Yu.Ya. Gafner, S.L. Gafner, L.V. Redel and 1 more
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов · 2017
doi:10.26456/pcascnn/2017.9.153 (opens in a new tab)
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Abstract
Boundaries of thermal stability of the initial L12 phase in clusters of Cu3Au nano-alloy of up to 8 nm in size were investigated by molecular dynamics method using a modified tight-binding potential TB-SMA. It is shown that under the influence of the temperature factor FCC structure in Cu3Au clusters is possible i.e. a structural transition L12 → FCC. It is concluded that, unlike macroscopic bodies this transition in nanoparticles occupies a wide temperature range.
Abstract licence: CC BY-NC-ND
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