Energy and mechanical properties predictions in Fe-Ni binary system by ab initio calculations

Drozd, Vadym; Asadikiya, Mohammad; Yang, Songge; Zhong, Yu

doi:10.1016/j.mtcomm.2022.104118

Energy and mechanical properties predictions in Fe-Ni binary system by ab initio calculations

Journal Article · Thu Jul 28 00:00:00 EDT 2022 · Materials Today Communications

DOI:https://doi.org/10.1016/j.mtcomm.2022.104118· OSTI ID:2418147

Drozd, Vadym ^[1]; Asadikiya, Mohammad ^[2]; Yang, Songge ^[2]; Zhong, Yu ^[2]

Florida International Univ. (FIU), Miami, FL (United States); OSTI
Worcester Polytechnic Institute, MA (United States)

Here, the fcc random solid solutions in Fe-Ni binary system were investigated using ab initio calculations. Density functional theory (DFT) was applied along with supercells generated by the Special Quasi-Random Structure (SQS) method to predict the enthalpy of mixing and magnetic and elastic properties. The results were compared with relevant experimental and computational data produced by other groups. The effect of SQS supercell size and relaxation procedure on the predicted properties of the alloys were also studied. Our calculations show that 16-atoms SQS model provides adequate approach to the mixing energy of the alloy. However, calculation of mechanical properties requires larger supercell. Excellent agreement between experimental and calculated elastic properties was found in fcc region of Fe-Ni system.

View Accepted Manuscript (DOE)

Research Organization:: Florida International Univ. (FIU), Miami, FL (United States)

Sponsoring Organization:: USDOE Office of Fossil Energy and Carbon Management (FECM); Extreme Science and Engineering Discovery Environment (XSEDE)

Grant/Contract Number:: FE0030585

OSTI ID:: 2418147

Alternate ID(s):: OSTI ID: 1880876

Journal Information:: Materials Today Communications, Journal Name: Materials Today Communications Journal Issue: C Vol. 33; ISSN 2352-4928

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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