Displacement cascade simulation of LiAlO2 using molecular dynamics

Tsuchihira, H.; Oda, Takuji; Tanaka, Satoru

doi:10.1016/j.jnucmat.2011.04.064

Cited by 21 publications

(12 citation statements)

References 29 publications

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“…Ion implantation and subsequent Rutherford backscattering spectrometry (RBS) under <001>-axial channeling conditions (RBS/C) were performed using the 140 kV ion implanter and 1.7 MV Ionex Tandetron, respectively, at Texas A&M University. 80 keV H 2 + molecular ions (equivalent to 40 keV H + ions) were implanted 60 off the surface normal to fluences ranging from 210 20 to 310 21 H + /m 2 at 573 K. The elevated temperature for implantation was chosen because the value is typical for neutron irradiation to produce tritium [28]. The large tilting angle was used to produce a shallow damage layer for convenience of RBS/C analysis of atomic displacements.…”

Section: Methodsmentioning

confidence: 99%

“…Previous studies of LiAlO 2 reported in the literature have addressed technical issues of structural defects, volume swelling, micro-cracking, tritium detrapping, diffusion and release using various radiation sources, including x-rays and -rays [4,5], electrons [6,7], neutrons [8][9][10][11][12], and ions [13][14][15]. Modeling of tritium transport [16][17][18] and molecular dynamics (MD) calculations of threshold displacement energies [19], defect production [20,21] and Li diffusion [22] have also been carried out. However, very few quantitative studies of damage accumulation in LiAlO 2 have been reported to date.…”

Section: Introductionmentioning

confidence: 99%

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Irradiation effects and hydrogen behavior in H2+ and He+ implanted γ-LiAlO2 single crystals

Jiang

Zhang

Kovařík

et al. 2017

Journal of Nuclear Materials

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Gamma-phase lithium aluminate (-LiAlO 2 ) is a breeder material for tritium, a necessary substance for strategic stockpile and fusion power systems. A fundamental study of structural evolution and tritium diffusion in -LiAlO 2 under displacive irradiation is needed to fully assess the material performance. This study utilizes ion implantation of protium (surrogate for tritium) and helium in -LiAlO 2 single crystals at elevated temperatures to emulate the irradiation effects. The results show that at 573 K there are two distinct disorder saturation stages to 1 dpa without full amorphization; overlapping implantation of H 2 + and He + ions suggests possible formation of gas bubbles. For irradiation to 10 21 H + /m 2 (0.36 dpa at peak) at 773 K, amorphization occurs at surface with H diffusion and dramatic Li loss; the microstructure contains bubbles and cubic LiAl 5 O 8 precipitates with sizes up to 200 nm or larger. In addition, significant H diffusion and release are observed during thermal annealing.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Irradiation effects and hydrogen behavior in H2+ and He+ implanted γ-LiAlO2 single crystals

Jiang

Zhang

Kovařík

et al. 2017

Journal of Nuclear Materials

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“…The potentials include the interpolation functions to transition to the Ziegler−Biersack−Littmark (ZBL) potentials 23 allowing for high-energy atomic displacement cascade simulations. 18 We performed all simulations using the LAMMPS code. 24 There are a few ways to simulate damage accumulation.…”

Section: ■ Methodsmentioning

confidence: 99%

Insights on Amorphization of Lithium Aluminate from Atomistic Simulation

Senor

Devanathan

2017

J. Phys. Chem. C

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We simulated amorphization of lithium aluminate by atomic displacement using molecular dynamics to understand the effect of defects on fast lithium ion transport in disordered ceramics. We analyzed the evolution of the AlO4, LiO4, and OLi2Al2 tetrahedral clusters as a function of damage dose calculated in displacements per atom (dpa). The amorphization was associated with the loss of long-range ordering in the network of AlO4 tetrahedra, even though each AlO4 cluster remained tetrahedrally coordinated. The crystalline–amorphous transition occurred gradually within a dose range from 0.1 to 0.2 dpa. The structural damage also induced chemical composition separation, resulting in (Al + O)-rich and Li-rich regions. As a result of the disorder, the Li diffusion coefficient was found to increase to the order of 10–6 cm2/s.

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“…Therefore, we employ the pair potential developed by Tsuchihira et al in which the long‐range Coulombic terms are evaluated using the particle‐particle‐particle‐mesh (PPPM) solver with partial charges of +0.7 e for Li, +1.5 e for Al, and −1.1 e for O, where e is the magnitude of the electron charge. The potential has been successfully applied to study collision cascades and amorphization in LiAlO 2 .…”

Section: Ion Irradiation Simulationsmentioning

confidence: 99%

Role of interfaces in damage process of irradiated lithium aluminate nanocrystals

Senor

Devanathan

2018

J Am Ceram Soc

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Molecular dynamics simulations were performed to understand the differences in the response of single crystal and nanocrystalline γ‐LiAlO2 to energy deposition by 10 keV Li recoils. The simulations are performed at 573 K and focus on the damage production in the absence of thermal annealing. The grain boundaries in the nanocrystals are found to be amorphous. Analyses of the fate of the beam ions show that the amorphous grain boundaries and differently oriented nanograins increase the number of backscattered ions and decrease the number of transmitted ions. Damaged regions protruding from the grain boundaries provide a direct evidence of the role of the grain boundaries as scattering centers in collision cascades. The simulations show that the defect density produced in the nanocrystals is about twice that in the single crystals. In both samples, Li defects account for 70% of the defects, demonstrating that LiO4 tetrahedra are much more susceptible to damage than AlO4 tetrahedra. Furthermore, Li defects occur preferentially near grain boundaries. Diffusion simulations confirm the limited thermal diffusion of defects at 573 K, effectively separating the damage production from thermal annealing in the irradiation simulations. Nevertheless, the mean square displacements of grain‐boundary defects are found to be larger than lattice defects and surface defects.

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Displacement cascade simulation of LiAlO2 using molecular dynamics

Cited by 21 publications

References 29 publications

Irradiation effects and hydrogen behavior in H2+ and He+ implanted γ-LiAlO2 single crystals

Irradiation effects and hydrogen behavior in H2+ and He+ implanted γ-LiAlO2 single crystals

Insights on Amorphization of Lithium Aluminate from Atomistic Simulation

Role of interfaces in damage process of irradiated lithium aluminate nanocrystals

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