2016
DOI: 10.1016/j.fusengdes.2016.05.021
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Theoretical investigations on the α-LiAlO2 properties via first-principles calculation

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Cited by 14 publications
(11 citation statements)
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“…Detailed information on lattice dynamical properties of crystal materials can be obtained from the phonon band structures. Phonon vibrational frequencies will contribute to phase stability and phase transformation of the crystal structural . According to the standard group theoretical irreducible representation analysis, Raman active modes and infrared active modes of predicted phases of PuH x ( x = 1–10) are clearly assigned (see Tables S2 and S3) at selected pressures.…”
Section: Resultsmentioning
confidence: 99%
“…Detailed information on lattice dynamical properties of crystal materials can be obtained from the phonon band structures. Phonon vibrational frequencies will contribute to phase stability and phase transformation of the crystal structural . According to the standard group theoretical irreducible representation analysis, Raman active modes and infrared active modes of predicted phases of PuH x ( x = 1–10) are clearly assigned (see Tables S2 and S3) at selected pressures.…”
Section: Resultsmentioning
confidence: 99%
“…The ever-increasing demand for energy generated, initiated further research into alternate methods of renewable energy production and storage methodologies for the power production. In that respect, Li-based ceramics are technologically important and considered by the community for applications ranging from nuclear fusion to batteries [1][2][3][4][5][6][7][8]. LiAlO 2 , a lithium based ceramic material, has been considered with the prospect of being used as a tritium breeder material in magnetic confined nuclear fusion reactors after promising initial research regarding the physical and thermodynamic properties of the material as well as the potential tritium breeding ratio (TBR) [8,9].…”
Section: Introductionmentioning
confidence: 99%
“…LiAlO 2 is a ceramic material that is known to occur in at least five crystal structures: rhombohedral α-LiAlO 2 (space group R3m) [1], orthorhombic β-LiAlO 2 (space group Pna2 1 ) [2], tetragonal γ-LiAlO 2 (space group P4 1 2 1 2) [3], and tetragonal δ-LiAlO 2 (space group I4 1 /amd) [4,5]. Among these, both β and γ forms are tetrahedrally coordinated while α and δ are octahedrally coordinated.…”
Section: Introductionmentioning
confidence: 99%
“…The γ → δ phase transition has been studied experimentally [4,5], and Sailuam et al [20] have carried out a firstprinciples computational study of the band structures and pressure-induced γ → δ phase transition [20]. Ma et al have done a first-principles study of α-LiAlO 2 [1]. However, a comprehensive computational treatment of the electronic and structural properties of LiAlO 2 appears to remain missing in the literature.…”
Section: Introductionmentioning
confidence: 99%