First-Principles Studies of Pressure-Induced Phase Iransformations in SiO_2




<正> Recent theoretical studies of pressure-inducedphase transformations in SiO_2 have revealed themechanism for the cristobalite to stishovitetransformation is a two step process involving firstrotation of SiO_4 tetrahedra followed by a translationto yield the 6-coordinated stishovite structure[1].Compression of the stishovite phase to the CaCl_2structure has been investigated in deail bothexperimentally and theoretically by several groupsand has been indicated to be resulting from latticeinstabilties associated with a vanishing shear modulus[2,3]. The question of the stability and transitionmechanisms of post-CaCl_2 structures has beenaddressed by many groups[4-7]. A recent study hasemployed ab initio molecular dynamics based on the


High Pressure, SiO2


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Total: 8 articles

  • [1] ABINIT,;X. Gonze, Phys. Rev.B, Physical Review B Condensed Matter and Materials Physics (Physical Review B Condensed Matter and Materials Physics)
  • [2] J.S. Tse; D.D. Klug; and Y. Le Page, Phys. Rev.Lett,
  • [3] D. D. Klug; R. Rousseau, ;M. Bernasconi, ;K. Uehara; Y.Le Page; and J.S. Tse, Phys. Rev. B,
  • [4] K. J. Kingma.; R.E, Cohen,; R.J. Hemley,; and H.-K. Mao, Nature,


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