1997
DOI: 10.1016/s0966-9795(97)00017-4
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Theoretical investigations of the elastic constants in Laves phases

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Cited by 73 publications
(40 citation statements)
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“…The calculated shear moduli G RVH are within AE18%, the Young's moduli are within AE17% and the Poisson's ratios within AE5% of the experimental values for the pure elements. These results are consistent with a comparative study [64], which found a 25% maximum difference between calculated and experimental B 0 and c 0 for different transition metals and Laves phases. The discrepancies between the experimental and calculated elastic constants should be attributed to some deficiencies of the GGA approximation.…”
Section: Discussionsupporting
confidence: 92%
“…The calculated shear moduli G RVH are within AE18%, the Young's moduli are within AE17% and the Poisson's ratios within AE5% of the experimental values for the pure elements. These results are consistent with a comparative study [64], which found a 25% maximum difference between calculated and experimental B 0 and c 0 for different transition metals and Laves phases. The discrepancies between the experimental and calculated elastic constants should be attributed to some deficiencies of the GGA approximation.…”
Section: Discussionsupporting
confidence: 92%
“…The shear modulus was computed from the Young's modulus and Poisson's ratio using properties of Zircaloy-4 and the Laves phase particles. Theoretical values of Laves phase properties were obtained from first-principles computations from the literature [34]. The parameters k and r y were determined from tensile data ( Table 4).…”
Section: Void Nucleationmentioning
confidence: 99%
“…For the bulk modulus it is found that B is dominated by the antibonding states [23] or more quantitatively that B can be correlated to the electron density in the interstitional region I of the crystal [24]. In a previous paper of one of us [1] it is shown that B varies approximately linearly with I 5/3 for both metals and alloys. We have also calculated I for the metal-hydrogen system and Fig.…”
Section: Nbh Xmentioning
confidence: 99%
“…In a series of similar compounds, band structure methods can predict the correct trends in the elastic constants of the materials where the discrepancy between theory and experiment is about 15% for sp metals and alloys but distinctly larger for transition metals and alloys depending on the elastic constant under consideration [1].…”
Section: Introductionmentioning
confidence: 99%