Modified embedded-atom method interatomic potentials for the Ni–Co binary and the Ni–Al–Co ternary systems

Abstract

s Interatomic potentials for the Ni–Co binary and Ni–Al–Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. The results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.

Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study

“…The calculated ΔE fcc→hcp for Co, Cr, Fe Mn and Ni by the present potential is −349, −2711, −1797, −735, + 1996 J/mol, respectively, while the CAL-PHAD thermodynamic calculation 30 yields −428, −2846, −2243, −1000 and +1046 J/mol for the same quantities. Since the heat of mixing of solid solution phases in the constituent ten binary systems are also reasonably reproduced, [17][18][19][20][21][22][23][24] it is expected that the accuracy level in the calculation for the five component alloys would be reasonable. It should be noted here that a negative value of ΔE fcc→hcp for the CoCrFeMnNi HEA has been also reported from an ab initio calculation.…”

“…The potentials of all the unary elements, Co, 21 Cr, 17,23 Fe, 17 Mn, 20 Ni 19 and all the binary systems, Co-Cr, 23 Co-Fe, 23 Co-Mn, 23 Co-Ni, 22 Cr-Fe, 18 Cr-Mn, 23 Cr-Ni, 24 Fe-Mn, 20 Fe-Ni, 24 Mn-Ni 23 have already been published. Since the Cr-Fe-Ni ternary potential was also available, 24 the remaining task for the completion of the quinary potential was to complete the potential parameter sets for the other nine ternary systems.…”

“…The necessary unary and binary potential parameters were determined by fitting to known fundamental material properties of relevant materials and already published. [17][18][19][20][21][22][23][24] Ternary parameters were given default assumed values in the present work to complete the interatomic potential for the five-component alloy system. Therefore, using atomistic simulation techniques based on the 2NN MEAM potential, the goal in the present study was to clarify fundamental reasons for sluggish diffusion and microtwining at cryogenic temperatures and to investigate the effect of individual elements on those properties as well as on solid solution hardening.…”

Enhancement of Diffusion Assisted Bonding of the Bimetal Composite of Austenitic/Ferric Steels via Intrinsic Interlayers

“…The atomic structure and mechanical and thermodynamic stability of the vacancy clusters of Cu under a uniaxial and volumetric tensile strain was examined by means of atomistic simulations by Peng et al [ 44 ] and the nanoindentation on monocrystalline and nanotwinned Ta (nt-Ta) films were performed by means of molecular dynamics simulations by Huang et al [ 45 ]. Besides single crystal, MD studies have been conducted on the interfaces of bimetallic composites in nanometer scale [ 46 , 47 , 48 , 49 , 50 , 51 , 52 , 53 , 54 ]. The interfacial tension strength was associated with pertinent characteristics of the interface structure in order to illustrate the impact of interfacial porosity and stresses acting on the slip-plane in non-glide directions on tensile strength of the interface and a model was proposed on the interface strength, see Douglas et al [ 48 ].…”

Grain Boundary Segregation in Pd-Cu-Ag Alloys for High Permeability Hydrogen Separation Membranes

“…Several DFT studies have investigated GB segregation in metals, e.g., in Ni [ 31 ], Ti [ 32 ], and Fe [ 33 ]. Other studies have focused on studying GB energies in alloys, e.g., in NiTi [ 34 ], Ti-Mo and Ti-V alloys [ 35 ], and in the ternary Ni 2 MnGa [ 36 ], and Ni-Al-Co systems [ 37 ]. Some studies have also investigated GB segregation in alloys, e.g., in Cu-Ag [ 38 ], various binary V alloys [ 39 ], and in the ternary Mg-Zn-Y [ 40 ] and FeCrNi [ 41 ] alloys.…”