In silico study of α-γ phase transformation in hexahydro-1,3,5-trinitro-1,3,5-triazine

Computational Materials Science（2019）

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摘要

•Capture α-γ phase transition in RDX under hydrostatic load for first time in MD.•Confirm phase transition through change in molecular conformation and energy.•Hypothesize that angle energy plays critical role in occurrence of phase transition.•Demonstrate capability of SB potential to elucidate deformation mechanisms in RDX.

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关键词

Solid-solid phase transformation,Smith-Bharadwaj potential,Molecular dynamics,Energetic materials,Shock loading

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