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Atomistic Study for the Tantalum and Tantalum-Tungsten Alloy Threshold Displacement Energy under Local Strain.

ABSTRACT: The threshold displacement energy (TDE) is an important measure of the extent of a material's radiation damage. In this study, we investigate the influence of hydrostatic strains on the TDE of pure tantalum (Ta) and Ta-tungsten (W) alloy with a W content ranging from 5% to 30% in 5% intervals. Ta-W alloy is commonly used in high-temperature nuclear applications. We found that the TDE decreased under tensile strain and increased under compressive strain. When Ta was alloyed with 20 at% W, the TDE increased by approximately 15 eV compared to pure Ta. The directional-strained TDE (E_d,i) appears to be more influenced by complex ⟨i j k⟩ directions rather than soft directions, and this effect is more prominent in the alloyed structure than in the pure one. Our results suggest that radiation defect formation is enhanced by tensile strain and suppressed by compressive strain, in addition to the effects of alloying.

SUBMITTER: Bany Salman M

PROVIDER: S-EPMC9965197 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature

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Atomistic Study for the Tantalum and Tantalum-Tungsten Alloy Threshold Displacement Energy under Local Strain.

Bany Salman Mohammad M Park Minkyu M Banisalman Mosab Jaser MJ

International journal of molecular sciences 20230207 4

The threshold displacement energy (TDE) is an important measure of the extent of a material's radiation damage. In this study, we investigate the influence of hydrostatic strains on the TDE of pure tantalum (Ta) and Ta-tungsten (W) alloy with a W content ranging from 5% to 30% in 5% intervals. Ta-W alloy is commonly used in high-temperature nuclear applications. We found that the TDE decreased under tensile strain and increased under compressive strain. When Ta was alloyed with 20 at% W, the TDE ...[more]

PMID: 36834697

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Project description:In a reaction of tantalocene trihydride with the low valent aryl tin cation [Ar*Sn(C6H6)][Al(OC{CF3}3)4] (1a) the hydridostannylene complex [Cp2TaH2-Sn(H)Ar*][Al(OC{CF3}3)4] (2) was synthesized. Hydride bridged adducts [Cp2WH2EAr*][Al(OC{CF3}3)4] (E = Sn 3a, Pb 3b) were isolated as products of the reaction between Cp2WH2 and cations [Ar*E(C6H6)][Al(OC{CF3}3)4] (E = Sn 1a, Pb 1b). The tin adduct 3a exhibits a proton migration to give the hydridostannylene complex [Cp2W(H)[double bond, length as m-dash]Sn(H)Ar*][Al(OC{CF3}3)4] 4a. The cationic complex 4a is deprotonated at the tin atom in reaction with base MeNHC at 80 °C to give a hydrido-tungstenostannylene [Cp2W(H)SnAr*] 5a. Reprotonation of metallostannylene 5a with acid [H(Et2O)2][BArF] provides an alternative route to hydridotetrylene coordination. Complex 4a adds hydride to give the dihydrostannyl complex [Cp2W(H)-SnH2Ar*] (7). With styrene 4a shows formation of a hydrostannylation product [Cp2W(H)[double bond, length as m-dash]Sn(CH2CH2Ph)Ar*][Al(OC{CF3}3)4] (8). The lead adduct 3b was deprotonated with MeNHC to give plumbylene 5b [Cp2W(H)PbAr*]. Protonation of 5b with [H(Et2O)2][Al(OC{CF3}3)4] at -40 °C followed by low temperature NMR spectroscopy indicates a hydridoplumbylene intermediate [Cp2W(H)[double bond, length as m-dash]Pb(H)Ar*]+ (4b). Hydrido-tungstenotetrylenes of elements Ge (5c), Sn (5a) and Pb (5b) were also synthesized reacting the salt [Cp2W(H)Li]4 with organotetrylene halides. The metallogermylene [Cp2W(H)GeAr*] (5c) shows an isomerization via 1,2-H-migration to give the hydridogermylene [Cp2W[double bond, length as m-dash]Ge(H)Ar*] (9), which is accelerated by addition of AIBN. 9 is at rt photochemically transferred back to 5c under light of a mercury vapor lamp. Zirconocene dihydride [Cp2ZrH2]2 reacts with tin cation 1a to give the trinuclear hydridostannylene adduct 10 [({Cp2Zr}2{μ-H})(μ-H)2μ-Sn(H)Ar*][Al(OC{CF3}3)4]. Deprotonation of 10 was carried out using benzyl potassium to give neutral [({Cp2Zr}2{μ-H})(μ-H)μ-Sn(H)Ar*] (11). 11 was also obtained from the reaction of low valent tin hydride [Ar*SnH]2 with two equivalents of [Cp2ZrH2]2. The trihydride Ar*SnH3 reacts with half of an equivalent of [Cp2ZrH2]2 under evolution of hydrogen and formation of a dihydrostannyl complex 13 [Cp2Zr(μ-H)SnH2Ar*]2 and with further equivalents of Ar*SnH3 to give bis(hydridostannylene) complex [Cp2Zr{Sn(H)Ar*}2].

Dataset Information

Atomistic Study for the Tantalum and Tantalum-Tungsten Alloy Threshold Displacement Energy under Local Strain.

Publications

Atomistic Study for the Tantalum and Tantalum-Tungsten Alloy Threshold Displacement Energy under Local Strain.

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