Vacancy formation enthalpies of high-entropy FeCoCrNi alloy via first-principles calculations and possible implications to its superior radiation tolerance

A Review of Multi-Scale Computational Modeling Tools for Predicting Structures and Properties of Multi-Principal Element Alloys

“…Such studies and models are scarce in the literature, and also for verification and validation of such models high-throughput and in-situ experiments are required. [129,130]; i: [131,132]; j: [133][134][135][136][137][138][139][140][141].…”

“…For example, a computational method based on DFT calculations and the small unit cell SQS was proposed by Zunger et al [133] to derive defect formation enthalpies for MPE alloys. This model was designed to simulate the multisite correlation functions and some relevant near neighbor pairs of random substitutional alloys [134]. It was found that the vacancy significantly affects its surrounding local spin magnetic moment.…”

Irradiation responses and defect behavior of single-phase concentrated solid solution alloys

“…Compared with these binary systems, the statistical spread of vacancy and interstitial formation energies in NiCoCr and NiCoCrFe are generally larger. [50][51][52] However, studies based on smaller supercells (20-30 atoms) 51,52 produce wider spread statistical spread of formation energies than that based on large supercells (more than 100 atoms). 50 In addition to supercell size effects, different chemical potentials used in these studies can also contribute to the discrepancies in the statistical spread.…”

“…50 In addition to supercell size effects, different chemical potentials used in these studies can also contribute to the discrepancies in the statistical spread. Chen et al, 51 Middleburgh et al, 52 and Zhao et al 50 studied the vacancy formation energy in the NiCoCrFe SP-CSA system. Chen et al 51 and Middleburgh et al 52 used 20-30 atom supercells and used pure metal as the reference chemical potential, while Zhao et al 50 used a 256-atom supercell and directly compute chemical potentials in NiCoCrFe environment, which takes longer computational time but is a more reasonable representation for the SP-CSA by greatly reducing the periodic image effect and accounting for the effect of chemical disorder on chemical potential.…”

“…Chen et al, 51 Middleburgh et al, 52 and Zhao et al 50 studied the vacancy formation energy in the NiCoCrFe SP-CSA system. Chen et al 51 and Middleburgh et al 52 used 20-30 atom supercells and used pure metal as the reference chemical potential, while Zhao et al 50 used a 256-atom supercell and directly compute chemical potentials in NiCoCrFe environment, which takes longer computational time but is a more reasonable representation for the SP-CSA by greatly reducing the periodic image effect and accounting for the effect of chemical disorder on chemical potential. Vacancy formation energy ranges from 0.7 to 3.1 eV and À0.75 to 2.75 eV in the calculation results of Chen et al 51 and Middleburgh et al, 52 respectively.…”