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DFT Study on Non-reversible Expansion of TATB Crystal

Chaoyang Z., Yuanjie Shu, Xiaodong Z., Haishan D.

Central European Journal of Energetic Materials

2004

Vol. 1, nr 1

43-49

By using DFT method, changing the six parameters of TATB cell and calculating the total energy corresponding to different volume ratio, this paper concludes that TATB crystal can only extend irreversibly along the c-axis when heated because the point of experiment is unstable thermodynamically and the ratio of non-reversible expansion must be about 2.6-3.7 per cent theoretically.