AlCoCrCuFeNi high entropy alloy cluster growth and annealing on silicon: A classical molecular dynamics simulation study

Abstract

Molecular dynamics simulations are carried out for describing deposition and annealing processes of AlCoCrCuFeNi high entropy alloy (HEA) thin films. Deposition results in the growth of HEA clusters. Further annealing between 300K and 1500K leads to a coalescence phenomenon, as described by successive jump in the root mean square displacement of atoms. The simulated X-ray diffraction patterns during annealing reproduces the main feature of the experiments: a phase transition of the cluster structure from bcc to fcc .

The structure and properties of high-entropy alloys and nitride coatings based on them

“…The growth and thermal stability of films based on the high-entropy alloy AlCoCrCuFeNi were studied by molecular dynamics for the temperature range from 300 to 1500 K. 84 Simulation of the deposition of 10 000 atoms on the Si(100) substrate revealed the formation of clusters 25 to 50 # A in size. Simulation of annealing under different temperature conditions predicted coalescence of clusters.…”

“…Above 850 K, intra-cluster atomic motions begin and the root-mean-square atomic displacements reach maximum values above 1400 K. A transition from the bcc to fcc structure was also established by variable temperature X-ray diffraction analysis. 84 The phase diagrams of high-entropy alloys represent graphical interpretation of phase transformations at particular ratios of the constituent elements and upon changes in external conditions. Using a phase diagram, one can determine the necessary composition for the preparation of a desired microstructure.…”

Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering

“…Since magnetron sputter deposition is an atomic process, MD simulations are the tool par excellence to investigate the involved growth process [13][14][15][16][17][18][19][20]. However, until now, MD * Corresponding author.…”

Nanoindentation study on the creep characteristics of high-entropy alloy films: fcc versus bcc structures

“…In the present study, two HEA films with components of CoCrFeNiCu and CoCrFeNiCuAl 2.5 were prepared using magnetron sputtering. The atomic arrangements of these two compositions are typical fcc and bcc structures [1,19,24,25], respectively. The roomtemperature creep behaviors were carefully investigated in nanoindentation with a Berkovich indenter.…”