Cr-Fe-Ni

Abstract: Complex concentrated alloys (CCAs) are a new generation of metallic alloys composed of three or more principal elements with physical and mechanical properties that can be tuned by adjusting their compositions. The extensive compositional workspace of CCAs makes it impractical to perform a comprehensive search for a specific material property using experimental measurements. The use of computational methods can rapidly narrow down the search span, improving the efficiency of the design process. We carried out a high-throughput parameterization of modified embedded atom method (MEAM) interatomic potentials for combinations of Cu, Ti, Ni, Cr, Co, Al, Fe, and Mn using a genetic algorithm. Unary systems were parameterized based on DFT calculations and experimental results. MEAM potentials for 28 binary and 56 ternary combinations of the elements were parameterized to DFT results that were carried out with semi-automated frameworks. Specific attention was made to reproduce properties that impact compositional segregation, material strength, and mechanics.

Abstract: Fe‐Ni‐Cr stainless‐steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless‐steels, however, have been limited by the lack of high‐fidelity interatomic potentials. Here using density functional theory as a guide, we have developed a new Fe‐Ni‐Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless‐steel alloys at high temperatures, accurately reproduces the stacking fault energy-known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross‐slip)-of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short‐range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless‐steels which have vast implementation in the scientific and industrial communities. Published 2018. This article is a U.S. Government work and is in the public domain in the USA.

Abstract: The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modified in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni₅₀Fe₅₀, Ni₈₀Cr₂₀ and Ni₃₃Fe₃₃Cr₃₃. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.

Abstract: Under irradiation NiSiPCr clusters are formed in high-Cr ferritic martensitic steels as well as in FeCr model alloys. In the literature little is known about the origin and contribution to the hardening of these clusters. In this work we performed density functional theory (DFT) calculations to study the stability of small substitutional NiCr-vacancy clusters and interstitial configurations in bcc Fe. Based on DFT data and experimental considerations a ternary potential for the ferritic FeNiCr system was developed. The potential was applied to study the thermodynamic stability of NiCr clusters by means of Metropolis Monte Carlo (MMC) simulations. The results of our simulations show that Cr and Ni precipitate as separate fractions and suggest only a limited synergetic effect between Ni and Cr. Therefore our results suggest that the NiCrSiP clusters observed in experiments must be the result of other mechanisms than the synergy of Cr and Ni at thermal equilibrium.

Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Fe-Ni, Cr-Ni and Fe-Cr-Ni systems using previously developed MEAM potentials of Fe and Ni and a newly revised potential of Cr. The potential parameters were determined by fitting the experimental data on the enthalpy of formation or mixing, lattice parameter and elastic constant. The present potentials generally reproduced the fundamental physical properties of the Fe-Ni and Cr-Ni alloys. The enthalpy of formation or mixing of the disordered phase at finite temperature and the enthalpy of mixing of the liquid phase are reasonable in agreements with experiment data and CALPHAD calculations. The potentials can be combined with already-developed MEAM potentials to describe Fe-Cr-Ni-based multicomponent alloys. Moreover, the average diffusivities in the unary, some binary and ternary alloys were simulated based on present potential. Good agreement is obtained in comparison with experimental data.

Abstract: The degradation of austenitic stainless steels in a radiation environment is a known problem for the in-core components of nuclear light water reactors. For a better understanding of the prevailing mechanisms responsible for the materials' degradation, large-scale atomistic simulations are desirable. In this framework and as a follow-up on Bonny et al (2011 Modelling Simul. Mater. Sci. Eng. 19 085008), we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in our earlier work. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., DCr > DNi > DFe.

Abstract: Austenitic stainless steels are commonly used materials for in-core components of nuclear light water reactors. In service, such components are exposed to harsh conditions: intense neutron irradiation, mechanical and thermal stresses, and aggressive corrosion environment which all contribute to the components' degradation. For a better understanding of the prevailing mechanisms responsible for the materials degradation, large-scale atomistic simulations are desirable. In this framework we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model movement of dislocations and their interaction with radiation defects. Special attention has been drawn to the Fe-10Ni-20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steel. In particular, the stacking fault energy and elastic constants are well reproduced. The fcc phase for the Fe–10Ni-20Cr random alloy was proven to be stable in the temperature range 0–900 K and under shear strain up to 5%. For the same alloy the stable glide of screw dislocations and stability of Frank loops was confirmed.