Interatomic potentials and defect properties of Fe–Cr–Al alloys

Liao, Xichuan; Gong, Hengfeng; Chen, Yangchun; Liu, Guangdong; Liu, Tong; Shu, Rui; Liu, Zhixiao; Hu, Wangyu; Gao, Fei; Jiang, Chao; Deng, Hui

doi:10.1016/j.jnucmat.2020.152421

Cited by 20 publications

(4 citation statements)

References 86 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, a few disadvantages exist which are related to the formation and migration energies of point defects. Liao et al [ 54 ] recently developed a potential (Liao-potential) through the Finnis–Sinclair formulism, with the emphasis on the defect and thermodynamic properties. The potential parameters were checked by comparing them with a set of experimental data.…”

Section: Resultsmentioning

confidence: 99%

Structural Evolution and Transitions of Mechanisms in Creep Deformation of Nanocrystalline FeCrAl Alloys

Yao

Wang³

et al. 2023

Nanomaterials

View full text Add to dashboard Cite

FeCrAl alloys have been suggested as one of the most promising fuel cladding materials for the development of accident tolerance fuel. Creep is one of the important mechanical properties of the FeCrAl alloys used as fuel claddings under high temperature conditions. This work aims to elucidate the deformation feature and underlying mechanism during the creep process of nanocrystalline FeCrAl alloys using atomistic simulations. The creep curves at different conditions are simulated for FeCrAl alloys with grain sizes (GS) of 5.6–40 nm, and the dependence of creep on temperature, stress and GS are analyzed. The transitions of the mechanisms are analyzed by stress and GS exponents firstly, and further checked not only from microstructural evidence, but also from a vital comparison of activation energies for creep and diffusion. Under low stress conditions, grain boundary (GB) diffusion contributes more to the overall creep deformation than lattice diffusion does for the alloy with small GSs. However, for the alloy with larger GSs, lattice diffusion controls creep. Additionally, a high temperature helps the transition of diffusional creep from the GB to the dominant lattice. Under medium- and high-stress conditions, GB slip and dislocation motion begin to control the creep mechanism. The amount of GB slip increases with the temperature, or decreases with GS. GS and temperature also have an impact on the dislocation behavior. The higher the temperature or the smaller the GS is, the smaller the stress at which the dislocation motion begins to affect creep.

show abstract

Section: Resultsmentioning

confidence: 99%

Structural Evolution and Transitions of Mechanisms in Creep Deformation of Nanocrystalline FeCrAl Alloys

Yao

Wang³

et al. 2023

Nanomaterials

View full text Add to dashboard Cite

show abstract

“…There are 10 unit cells along each direction, thus, 2000 atoms in the matrix box. The interactions between atoms in FeCrAl are described by the F-S potential developed by Liao et al, which has been shown to be accurate to describe the characteristics of the elements in FeCrAl alloys [22]. The time step is 1 femtosecond (fs), and the total simulation time is up to 10 ps for each simulation.…”

Section: Methodsmentioning

confidence: 99%

“…Under irradiation, the super-saturated interstitials, vacancies, voids, and precipitates are generally observed, which are expected to affect the mechanical properties of FeCrAl alloys. For example, the formation of Cr-rich a phases in irradiated FeCrAl alloys has been investigated by small-angle neutron scattering (SANS) [19,20], atom probe tomography (APT) [21,22], high-efficiency STEM-EDS (energydispersive spectroscopy) [21] and a series of technical studies. Unfortunately, although the irradiation hardening and embrittlement of FeCrAl after irradiation have been investigated, the detailed dependence of elastic constants or modulus on irradiation defects in FeCrAl alloys is not well understood, so research comparing this to the dynamically measured elastic modulus of materials to increase the safe operation of nuclear reactors would be valuable.…”

Section: Introductionmentioning

confidence: 99%

Effect of Cr and Al on Elastic Constants of FeCrAl Alloys Investigated by Molecular Dynamics Method

Dai

Dong

et al. 2022

Metals

View full text Add to dashboard Cite

The FeCrAl alloy system is recognized as one of the candidate materials for accident-tolerant fuel (ATF) cladding in the nuclear power industry due to its high oxidation resistance under irradiation and high-temperature environments. The concentrations of Cr and Al have a significant effect on elastic properties of the FeCrAl alloy. In this work, elastic constants C11, C12, C44, bulk modulus and shear modulus of FeCrAl alloy were calculated with molecular dynamics methods. We explored compositions with 1–15 wt.% Cr and 1–5 wt.% Al at temperatures from 0 K to 750 K. The results show that the concentrations of Al and Cr have different effects on the elastic constants. When the concentration of Al was fixed, a decrease in bulk modulus and shear modulus with increasing Cr content was observed, consistent with previous experimental results. The dependence of elastic constants on temperature was also the same as in the experiments. Investigations into elastic properties of defect-containing alloys have shown that vacancies, voids, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Investigations of elastic properties of defect-containing alloys have shown that vacancies, void, interstitials and Cr-rich precipitations have different effects on elastic properties of FeCrAl alloys. Therefore, the present results indicate that both the Cr and Al concentrations and radiation defects should be considered to develop and apply the FeCrAl alloy in ATF design.

show abstract

“…In this work, as did in most of the empirical potential fitting work [50,60,61], the target values of lattice constant, cohesive energy, bulk mode and elastic constants are from experimental results, and the target values of defects formation and binding energies are from DFT calculations. However, as far as we know, no complete defect properties of the alloy systems described above can be found in previous literature.…”

Section: Modelling and Methodsmentioning

confidence: 99%

Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

Qiu¹,

Chen²,

Liao³

et al. 2022

J. Phys.: Condens. Matter

Self Cite

View full text Add to dashboard Cite

High-entropy alloys (HEAs) hold promise as candidate structural materials in future nuclear energy systems. Body-centered cubic V-Ti-Ta-Nb HEAs have received extensive attention due to their excellent mechanical properties. In this work, the Finnis-Sinclair interatomic potential for quaternary V-Ti-Ta-Nb HEAs has been fitted based on the defect properties obtained with the density functional theory (DFT) calculations. The new potential for Nb accurately reproduces the vacancy formation energy, vacancy migration energy and interstitial formation energy. The typical radiation defect properties predicted by the alloy potential were consistent with the DFT results, including the binding energies between substitutional solute atoms, the binding energy between substitutional atoms and vacancies, and the formation energy of interstitial solute atoms. In addition, the mixing enthalpies of the alloys were also consistent with the DFT results. The present potential can also describe reasonably the cascade collision process of quaternary V-Ti-Ta-Nb HEAs.

show abstract

Interatomic potentials and defect properties of Fe–Cr–Al alloys

Cited by 20 publications

References 86 publications

Structural Evolution and Transitions of Mechanisms in Creep Deformation of Nanocrystalline FeCrAl Alloys

Structural Evolution and Transitions of Mechanisms in Creep Deformation of Nanocrystalline FeCrAl Alloys

Effect of Cr and Al on Elastic Constants of FeCrAl Alloys Investigated by Molecular Dynamics Method

Development of a semi-empirical interatomic potential appropriate for the radiation defects in V-Ti-Ta-Nb high-entropy alloy

Contact Info

Product

Resources

About