@article{fdi:010058839,
  title = {{T}heoretical study of {OH}-defects in pure enstatite},
  author = {{B}alan, {E}tienne and {B}lanchard, {M}. and {Y}i, {H}. {H}. and {I}ngrin, {J}.},
  editor = {},
  language = {{ENG}},
  abstract = {{T}he infrared spectroscopic properties of selected defects in orthoenstatite are investigated by first-principles calculations. {T}he considered defects include doubly protonated {M}g vacancies at {M}1 and {M}2 sites, fully protonated {S}i{A} and {S}i{B} vacancies (hydrogarnet defects), and doubly protonated {S}i{A} and {S}i{B} vacancies associated with interstitial {M}g2+ cations. {T}he bands observed at 3,070 and 3,360 cm(-1) in the spectrum of synthetic enstatite samples are ascribed to {O}2{A}-{H} and {O}2{B}-{H} groups, respectively, associated with {M}2 vacancies. {T}he theoretical models suggest that bands observed at 3,590 and 3,690 cm(-1) in the spectrum of enstatite samples synthesized under low silica-activity conditions correspond to {O}2{H} and {O}1{H} groups associated with {S}i{B} vacancies partially compensated by interstitial {M}g2+ cations in fivefold coordination. {T}he theoretical relation between the integrated absorption coefficient of {OH}-defects and vibrational frequencies is consistent with previous observations indicating that the absorption coefficients of {OH}-defects are comparatively stronger in enstatite than in the olivine polymorphs.},
  keywords = {{E}nstatite ; {OH}-defects ; {IR} spectroscopy ; {A}b initio calculations},
  booktitle = {},
  journal = {{P}hysics and {C}hemistry of {M}inerals},
  volume = {40},
  numero = {1},
  pages = {41--50},
  ISSN = {0342-1791},
  year = {2013},
  DOI = {10.1007/s00269-012-0544-6},
  URL = {https://www.documentation.ird.fr/hor/fdi:010058839},
}