Model interatomic potentials and lattice strain in a high-entropy alloy

A set of embedded atom method model interatomic potentials is presented to represent a high-entropy alloy with five components. The set is developed to resemble but not model precisely face-centered cubic (fcc) near-equiatomic mixtures of Fe–Ni–Cr–Co–Cu. The individual components have atomic sizes d...

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Vydáno v:Journal of materials research Ročník 33; číslo 19; s. 3218 - 3225
Hlavní autoři: Farkas, Diana, Caro, Alfredo
Médium: Journal Article
Jazyk:angličtina
Vydáno: New York, USA Cambridge University Press 14.10.2018
Springer International Publishing
Springer Nature B.V
Témata:
Alloys
Applied and Technical Physics
Biomaterials
Chromium
Computer simulation
Copper
Deformation
Embedded atom method
Energy
Entropy
Grain size
Heat of mixing
High entropy alloys
Inorganic Chemistry
Intermetallic compounds
Lattice strain
Materials Engineering
Materials research
Materials Science
Mechanical properties
Mixtures
Nanotechnology
Nickel
Phase separation
Simulation
Solid solutions
Strain hardening
Temperature
Trends
Values
alloy
simulation
interatomic arrangements
ISSN:0884-2914, 2044-5326
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Shrnutí:A set of embedded atom method model interatomic potentials is presented to represent a high-entropy alloy with five components. The set is developed to resemble but not model precisely face-centered cubic (fcc) near-equiatomic mixtures of Fe–Ni–Cr–Co–Cu. The individual components have atomic sizes deviating up to 3%. With the heats of mixing of all binary equiatomic random fcc mixtures being less than 0.7 kJ/mol and the corresponding value for the quinary being −0.0002 kJ/mol, the potentials predict the random equiatomic fcc quinary mixture to be stable with respect to phase separation or ordering and with respect to bcc and hcp random mixtures. The details of lattice distortion, strain, and stress states in this phase are reported. The standard deviation in the individual nearest neighbor bond lengths was found to be in the range of 2%. Most importantly, individual atoms in the alloy were found to be under atomic strains up to 0.5%, corresponding to individual atomic stresses up to several GPa.
Bibliografie:ObjectType-Article-1
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content type line 14
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2018.245