Anomalous thermoelastic behaviour of orientationally disordered (NH4I)x(KI)1-xmixed crystals

  • Tiwari A
  • Gaur N
  • Singh R
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We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). This ETSM has been applied to reveal the second order elastic constants (C11, C12and C44) in the dilute regimes 0≤x≤0.50. Our theoretical results have reproduced well the observed variations of C11(x=0.14, 0.43) and C12(x=0.14, 0.43) with temperature. The anomalous elastic behaviour observed in C44below 150 K for x=0.43 has been predicted well by ETSM results in the orientationally disordered (NH4I)x(KI)1-xmixed crystals. Our results for C12are in good agreement with the experimental data available for x=0.14 and 0.43. Besides, the third and fourth order elastic constants and the results on cohesive and thermophysical properties are also discussed. © 2010 Elsevier Ltd. All rights reserved.

Author-supplied keywords

  • D. Anharmonicity
  • D. Elastic properties
  • D. Thermodynamic properties

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