Enhanced ion irradiation tolerance properties in TiN/MgO nanolayer films

Liang, Jenn‐Tai; Chen, Aiping; Myers, Michael T.; General, M.J.; Shao, Lin; Zhang, X.; Wang, H.

doi:10.1016/j.jnucmat.2012.11.034

Cited by 22 publications

(22 citation statements)

References 30 publications

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“…We note that, under irradiation, spinels often transform to chemically identical and structurally related disordered rocksalt, in which the A and B cations are randomly distributed across the various cation sites in the rocksalt structure. Finally, a large number of defect clusters has been observed close to the interface in both materials, but no amorphous region has been observed either at the interface or inside MgO after irradiation, as expected from former studies [37][38][39].…”

Section: Resultssupporting

confidence: 85%

Irradiation-induced formation of a spinel phase at the FeCr/MgO interface

Yadav

Aguiar

et al. 2015

Acta Materialia

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Oxide dispersion strengthened ferritic/martensitic alloys have attracted significant attention for their potential uses in future nuclear reactors and storage vessels, as the metal/oxide interfaces act as stable high-strength sinks for point defects while also dispersing helium. Here, in order to unravel the evolution and interplay of interface structure and chemistry upon irradiation in these types of materials, an atomically sharp FeCr/MgO interface was synthesized at 500°C and separately annealed and irradiated with Ni 3+ ions at 500°C. After annealing, a slight enrichment of Cr atoms was observed at the interface, but no other structural changes were found. However, under irradiation, sufficient Cr diffuses across the interface into the MgO to form a Cr-enriched transition layer that contains spinel precipitates. First-principles calculations indicate that it is energetically favorable to incorporate Cr, but not Fe, substitutionally into MgO. Our results indicate that irradiation can be used to form new phases and complexions at

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Section: Resultssupporting

confidence: 85%

Irradiation-induced formation of a spinel phase at the FeCr/MgO interface

Yadav

Aguiar

et al. 2015

Acta Materialia

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“…MgO is a suitable substrate for the growth of a TiN film due to the small lattice mismatch between these two compounds (0.5% see Table I). Consequently, several studies have examined TiN/MgO interfaces in the light of both theory [10,12,13] and experiment [9,[14][15][16][17][18][19][20][21][22][23]. Fur- * This paper was presented at the 12th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN-12) in conjunction with the 21st International Colloquium on Scanning Probe Microscopy (ICSPM21), Tsukuba International Congress Center, Tsukuba, Japan, November 4-8, 2013.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of TiN/MgO Interfaces

Kobayashi

Hirose

2014

e-J. Surf. Sci. Nanotechnol.

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TiN(001)/MgO(001) interfaces have been investigated by using the total energy pseudopotential method. Their relaxed interface structures and electronic properties (charge densities, electronic band structures, density of states, etc.) were obtained. All the calculated electronic states of the TiN/MgO interfaces correspond to metallicity. Upon full structural relaxation of these interfaces, the cation (Ti) and anion (N) atoms on the interface layer are rumpled. This trend of atomic displacements at the interface layer is similar to that observed in the rumpled surface layer of transition metal carbides (TMCs) and nitrides (TMNs). We calculated the energies of two bonding configurations at the TiN/MgO interface. One is a cation-anion (Ti-O and Mg-N) bonding configuration across the interface. The other is a cation-cation (Ti-Mg) and anion-anion (N-O) bonding configuration across the interface. The former is energetically more stable than the latter by 2.31 eV. We investigated the TiN/MgO interface with a oxygen vacancy (O vacancy) for both of the abovementioned two bonding configurations. The formation energies of the O vacancy for the TiN/MgO(IV) and TiN/MgO(X) bonding cases are 6.90 eV and 6.79 eV, respectively. These values are positive and large. This indicates that the TiN/MgO interface with the O vacancy is energetically unfavorable.

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“…MgO is a suitable substrate for the growth of a TiN film due to the small lattice mismatch between these two compounds (0.5% see Table I). Several studies have been devoted to TiN/MgO interfaces in both theory [1,[5][6][7][8][9] and experiment [2,[10][11][12][13][14][15][16][17][18][19]. We have investigated TiN(001)/MgO(001) interfaces previously [20] in order to support experimental results [21] (detailed structural and electronic properties) of the TiN thin film on a MgO substrate using molecular beam epitaxy.…”

Section: Introductionmentioning

confidence: 96%

Electronic Band Structure of Various TiN/MgO Superlattices

Kobayashi

Takaki

Kobayashi

et al. 2015

Proceedings of Computational Science Workshop 2014 (CSW2014)

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Various TiN(001)/MgO(001) superlattices have been investigated by using the total energy pseudopotential method. They are (TiN) n /(MgO) m as (TiN) 1 /(MgO) 7 , (TiN) 2 /(MgO) 6 , (TiN) 3 /(MgO) 5 , and (TiN) 2 /(MgO) 14. "n", "m", and "n + m" are TiN, MgO, and TiN/MgO layer numbers of superlattices in a supercell, respectively. Their relaxed superlattice structures and electronic properties were obtained. All the calculated electronic states of TiN/MgO superlattices correspond to metallicity. Values of an electrical conductance of the TiN/MgO superlattice along the c-axis around the Fermi level are quite small although its electronic structure is metallic. A Ti (N) atom at the TiN layer in (TiN) 1 /(MgO) 7 is replaced with Sc, V, and Nb (B, C, and O) as (ScN) 1 /(MgO) 7 , (VN) 1 /(MgO) 7 , and (NbN) 1 /(MgO) 7 ((TiB) 1 /(MgO) 7 , (TiC) 1 /(MgO) 7 , and (TiO) 1 /(MgO) 7). Their detailed electronic properties were investigated systematically.

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Enhanced ion irradiation tolerance properties in TiN/MgO nanolayer films

Cited by 22 publications

References 30 publications

Irradiation-induced formation of a spinel phase at the FeCr/MgO interface

Irradiation-induced formation of a spinel phase at the FeCr/MgO interface

First-Principles Study of TiN/MgO Interfaces

Electronic Band Structure of Various TiN/MgO Superlattices

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