An investigation on the structural transition and stability of some actinide nitrides under pressure

作者：Shareef Faisal M; Bhardwaj Purvee; Singh Sadhna

来源：Journal of Molecular Structure, 2014, 1068: 20-26.

DOI：10.1016/j.molstruc.2014.03.056

• Phase transition
• Covalency
• Stability
• Elastic constants

A theoretical study of the structural and related properties of some actinide nitrides under high pressure has been carried out using three-body interaction (TBI) potential model. The present TBI model constitutes the long range Coulombic, three body interaction forces with inclusion of covalency effect, van der Waals' interaction and short range overlap repulsive forces operative up-to next nearest neighbor ions. The covalency effect is introduced to explain the partial covalent nature of the present compounds. Using this static simulation technique we have investigated the phase transition pressures, volume collapses and elastic behaviour of ThN, NpN and CmN at high-pressures. A detailed discussion of stability criteria using various theories has also been done. The results found are well agreed with available experimental and other data.

• 出版日期2014-6-25