Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (06): 512-516.doi: 10.3866/PKU.WHXB20000607

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Molecular Dynamics Simulation of the Phase Transition of α-berlinite under High Pressure

Xu Hua, Shao Jun   

  1. Department of Chemistry,Changshu College,Changshu 215500|Department of Chemistry,Shanghai University,Shanghai 201800
  • Received:1999-09-24 Revised:2000-01-10 Published:2000-06-15
  • Contact: Xu Hua

Abstract:

A Molecular dynamics simulation of the behavior of α-berlinite (AlPO4) was performed between -20 GPa to 40 GPa at 300 K. With increasing pressure, the PO4 tetrahedron almost keeps unchanged, while the AlO4 tetrahedron becomes more and more distorted, but both P and Al continue to keep four coordinated with oxygen in the pressure region studied. The lattice constant a is more compressible than c and the calculated cell edge compressibilities are in good agreement with the experimental data available in low pressure region. An amorphous solid is formed at about 20 GPa and this glass, when releasing the pressure to zero, will transform back to its original crystal structure. The crystal structure can remain under tension until -15GPa.Further tension will make the crystal structure collapse.

Key words: Molecular dynamics simulation, α-berlinite, Pressure-induced amorphization