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Simulation Studies on the Structural Stability and Properties of Beta Uranium
Yan-Rong Gong,Tao Gao,Guang-Ai Sun,Ben-Qiong Liu,Bo Chen 한국물리학회 2015 THE JOURNAL OF THE KOREAN PHYSICAL SOCIETY Vol.66 No.2
The structural stability of beta uranium (-U) is investigated by using the projector augmentedwave (PAW) method based on the density function theory (DFT). Optimized lattice parameters arein agreement with other available data. Especially, the energy per atom and the phonon propertiesmanifest that the model described by using space group No. 102 can be stabilized vibrationallyand energetically. A reasonable agreement with the experimental data for the phonon entropycorresponding to the proper structure has been successfully achieved. Moreover, the thermodynamicfunctions are predicated at elevated temperatures.