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Structural phase transition and elastic properties of Curium and Uranium monobismuthides under pressure effect

机译:Structural phase transition and elastic properties of Curium and Uranium monobismuthides under pressure effect

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摘要

A density functional (DFT) calculations of the structural, elastic and high pressure properties of the cubic XBi (X = U, Cm) compounds, has been reported using the full potential linear muffin-tin orbital (FP-LMTO) method. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus and its pressure derivatives. The pressure transitions at which these compounds undergo structural phase transition from NaCl-type (B1) to CsCl-type (B2) phase were found to be in good agreement with the available theoretical results. We have determined the elastic constants C-11, C-12,C-44 and their pressure dependence which have not been established experimentally or theoretically.

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