Point defect properties in high entropy MAX phases from first-principles calculations

Xiao, Hao; Zhao, Shuang; Li, Qingyuan; Li, Yuxin; Zhao, Shijun; Luo, Fengping; Wang, Yugang; Huang, Qing; Wang, Chenxu

doi:10.1016/j.actamat.2023.118783

Cited by 7 publications

(2 citation statements)

References 66 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Recent radiation experiments using single-phase concentrated solid solution alloys (SP-CSAs) demonstrated that altering the kind and quantity of alloy elements alters the local electronic and atomic environment [18,19]. This resulted in some variation in the energies of point defect formation and migration [20]. Radiation damage tolerance was improved by adjusting the composition of SP-CSA [19,21].…”

Section: Introductionmentioning

confidence: 99%

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Guo,

Liang,

Wan

2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

Austenitic steels are recognized as excellent structural materials for pressurized water reactors (PWRs) due to their outstanding mechanical properties and radiation resistance. However, compared to the widely studied FeCrNi series of steels, little is known about the radiation resistance of FeCrNiMn steel. In this study, the generation and evolution of radiation-induced defects in FeCrNiMn steel were investigated by molecular dynamics (MD) simulations. The results showed that more defect atoms were produced in the thermal spike stage, but fewer defects survived at the end of the cascades in FeCrNiMn compared to pure Fe. Point defect properties were analyzed by molecular static (MS), and the formation energies of defects in FeCrNiMn were lower than those of pure Fe, while the migration energies were higher. Compared to FeCrNi, FeCrNiMn had smaller migration energies and a larger overlap of vacancy and interstitial migration energies. The low vacancy formation energies and widely overlapping migration energies suggested that the number of point defects in the thermal spike stage was higher, but the possibility of recombination was greater. Additionally, Mn exhibited the smallest interstitial formation energy and migration energy. The difference in defect migration energies revealed that vacancy and interstitial defects migrate through different alloy constituent elements. This study revealed the underlying mechanism for the excellent irradiation resistance of FeCrNiMn.

show abstract

Section: Introductionmentioning

confidence: 99%

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Guo,

Liang,

Wan

2024

Modelling Simul. Mater. Sci. Eng.

View full text Add to dashboard Cite

show abstract

“…For instance, in HE‐M 2 SnC phases, the point defects behaviors changed depending on the constituent elements present, and the formation of vacancies is tightly related to the distinct bonding states among atoms. [ 21 ] Note that the bonding states and strengths in MAX phases are also influenced by the electronegativity difference between atoms. [ 22 ] Therefore, it can be rationally inferred that modulating the composition may lead to a higher level of structural defects, and appropriate electrical conductivity, which are likely to bring about more suitable electromagnetic parameters, and thus enhance the EMW energy dissipation ability.…”

Section: Introductionmentioning

confidence: 99%

Entropy‐Driven Morphology Regulation of MAX Phase Solid Solutions with Enhanced Microwave Absorption and Thermal Insulation Performance

Luo,

Jiang,

Liu

et al. 2023

Small

View full text Add to dashboard Cite

Morphology regulation and composition design have proved to be effective strategies for the fabrication of desirable microwave absorbers. However, it is still challenging to precisely control the microstructure and components of MAX phases. Herein, an entropy‐driven approach, a transition from irregular grains (low entropy) to sheet structure (high entropy), is proposed to modulate the morphology of MAX phases. The theoretical calculation indicates that the morphology evolution can be ascribed to the enlarged energy difference between (11_00) and (0001) facets. The enriched structural defects and optimized morphologies yield significant dipolar polarization, interfacial polarization, multiple reflections, and scattering, which all enhance the electromagnetic wave absorption performance of (V0.25Ti0.25Cr0.25Mo0.25)2GaC. Specifically, its minimum reflection loss can reach up to −47.12 dB at 12.13 GHz, and the optimal effective absorption bandwidth is 4.56 GHz (2.03 mm). Meanwhile, (V0.25Ti0.25Cr0.25Mo0.25)2GaC shows also pronounced thermal insulation properties affording it good reliability in the harsh working environment. This work offers a novel approach to designing and regulating the morphology of the high entropy MAX phase, and also presents an opportunity to elucidate the relationship between entropy and electromagnetic wave absorption performance.

show abstract

Microstructure and High-Temperature Tribological Properties of Laser-Cladded WC10Co4Cr–xTi2AlC Coatings

Hui,

Dejun

2024

Metall Mater Trans A

View full text Add to dashboard Cite

Point defect properties in high entropy MAX phases from first-principles calculations

Cited by 7 publications

References 66 publications

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Properties of radiation-induced point defects in austenitic steels: a molecular dynamics study

Entropy‐Driven Morphology Regulation of MAX Phase Solid Solutions with Enhanced Microwave Absorption and Thermal Insulation Performance

Microstructure and High-Temperature Tribological Properties of Laser-Cladded WC10Co4Cr–xTi2AlC Coatings

Contact Info

Product

Resources

About