Defect recovery processes in Cr-B binary and Cr-Al-B MAB phases: structure-dependent radiation tolerance

Kim, Jun Young; Zhang, Hongliang; Su, Ranran; Xi, Jianqi; Wei, Shuguang; Richardson, Peter; Liu, Longfei; Kisi, Erich H.; Perepezko, John H.; Szlufarska, Izabela

doi:10.1016/j.actamat.2022.118099

Cited by 11 publications

(12 citation statements)

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“…39 However, in MAB phases, only little is known for the kinetics of point defects or effects of A layers on the defect behavior. In our previous study 38 and the recombination processes in the two systems are identical. However, the Cr−B bonds in Cr 2 AlB 2 are stronger than those in Cr 3 AlB 4 , resulting in a higher recombination barrier of B FP in Cr 2 AlB 2 than in Cr 3 AlB 4 .…”

Section: Introductionmentioning

confidence: 92%

“…In our previous study, 38 we also compared Cr 3 B 4 and Cr 3 AlB 4 , in which the B networks form B rings, to look into the effects of Al layers on the migration of Cr interstitials and the recombination of B FPs. In the study, we found that the absence of Al layers in Cr 3 B 4 helps the B FP recombination by removing the recombination barrier (i.e., the recombination process is barrierless), whereas the barrier is 0.9 eV in Cr 3 AlB 4 .…”

Section: Effects Of Al Layers: M 3 B 4 Versus M 3 a 1 Bmentioning

confidence: 99%

“…Unlike the B FP recombination processes, which are consistent in M 1 B 1 versus M 2 A 1 B 2 and M 3 B 4 versus M 3 A 1 B 4 , the effects of Al layers on the migration of M interstitials in M 3 B 4 versus M 3 A 1 B 4 are different from those in M 1 B 1 versus M 2 A 1 B 2 . In our previous study, 38 we discussed the role of the Al layers in Cr 3 B 4 and Cr 3 AlB 4 . In Cr 3 B 4 , the most stable Cr interstitial was found within B rings (Ⓑ in Figure 5a) with the migration energy of 1.6 eV, and the second stable was found in the Cr layers (Ⓐ in Figure 5a) with the migration energy of 0.1 eV.…”

Section: Effects Of Al Layers: M 3 B 4 Versus M 3 a 1 Bmentioning

confidence: 99%

“…Many of the aforementioned properties of borides depend on the presence of defects and on their thermokinetic behavior. In our recent experimental and computational studies on MB and MAB phases, we reported defect recovery processes in MoAlB and Fe 2 AlB 2 as well as in a series of Cr–B and Cr–Al–B systems . These specific materials have been shown to be promising for applications that involve radiation and chemically aggressive environments due to their efficient defect recovery processes.…”

Section: Introductionmentioning

confidence: 98%

“…In our recent experimental and computational studies on MB and MAB phases, we reported defect recovery processes in MoAlB and Fe 2 AlB 2 12 as well as in a series of Cr−B and Cr− Al−B systems. 38 These specific materials have been shown to be promising for applications that involve radiation and chemically aggressive environments due to their efficient defect recovery processes. Findings from the above studies performed on specific systems gave rise to new hypotheses for relations between the atomic-level structure and defect processes in MB and MAB phases.…”

Section: Introductionmentioning

confidence: 99%

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Trends in the Behavior of Point Defects in MB and MAB Phases

Kim

Zhang

et al. 2022

Chem. Mater.

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Binary and ternary transition metal borides exhibit many outstanding properties, such as high melting temperature, high temperature strength, and electrical and thermal conductivities. However, defect properties have been rarely studied so far. Here, using first-principles calculations, we investigate structural effects on defect recovery processes in MB and MAB phases focusing on how Al layers and the type of transition metal affect annihilation of defects. First, we find that metal interstitials cannot be accommodated in MAB phases that have two Al layers, but instead they form antisites, which are largely immobile and therefore detrimental for defect recovery processes. We also find that the absence of Al layers in MB phases that have B chains leads to faster migration of metal interstitials and lower recombination barriers of B Frenkel pairs and hence contributes to efficient defect recovery processes of those MB phases as compared to the corresponding MAB phases. In the other types of MB and MAB phases that have B rings, we find that the role of Al layers varies depending on the type of metal elements. Lastly, we find that a larger M−B bond strength, which depends on the type of transition metal in MAB phases, correlates with a higher recombination barrier of B Frenkel pairs. Based on the discovered trends, we provide insights into the selection of materials to help design diverse applications where defect recovery processes are important.

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Section: Introductionmentioning

confidence: 92%

Section: Effects Of Al Layers: M 3 B 4 Versus M 3 a 1 Bmentioning

confidence: 99%

Section: Effects Of Al Layers: M 3 B 4 Versus M 3 a 1 Bmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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