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.
In the present work, the evolution of atomic structures and related changes in energy state, atomic displacement and free volume of symmetrical grain boundaries (GB) under the effects of external strain in body-centered cubic (bcc) iron are investigated by the molecular dynamics (MD) method. The results indicate that without external strain, full MD relaxations at high temperatures are necessary to obtain the lower energy states of GBs, especially for GBs that have lost the symmetrical feature near GB planes following MD relaxations. Under external strain, two mechanisms are explored for the failure of these GBs, including slip system activation, dislocation nucleation and dislocation network formation induced directly by either the external strain field or by phase transformation from the initial bcc to fcc structure under the effects of external strain. Detailed analysis shows that the change in free volume is related to local structure changes in these two mechanisms, and can also lead to increases in local stress concentration. These findings provide a new explanation for the failure of GBs in BCC iron systems.
Nuclear fuel performance is deteriorated due to radiation defects. Therefore, to investigate the effect of irradiation-induced defects on nuclear fuel properties is essential. In this work, the influence of radiation defects on the thermo-mechanical properties of UO2 within 600–1500 K has been studied using the molecular dynamics method. Two types of point defects have been investigated in the present work: Frenkel pairs and antisites with concentrations of 0 to 5%. The results indicate that these point defects reduce the thermal expansion coefficient (α) at all studied temperatures. The elastic modulus at finite temperatures decreases linearly with the increase in concentration of Frenkel defects and antisites. The extent of reduction (R) in elastic modulus due to two different defects follows the trend Rf > Ra for all studied defect concentrations. All these results indicate that Frenkel pairs and antisite defects could degrade the performance of UO2 and should be seriously considered for estimation of radiation damage in nuclear fuels used in nuclear reactors.
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