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DOI: 10.1002/jctb.280500215
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The necessary parameters in Eq. (6) are as follows: Tm = 2327 K.
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Hm = 21. 76 KJ g-atom-1.
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Sm=Hm/Tm= 9. 35 Jg-atom-1K-1, Sm=Sel+Spos+Svib, Sel is negligibly small, and Spos=-R[xAln(xA)+ xVln(xV)], where xA= 1/(1+ΔVm) and xV=ΔVm /(1+ΔVm) are the molar fractions of the host material and vacancies, respectively.
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and ΔVm is the volume difference between the crystal and corresponding fluid at Tm. As result, Svib= Sm-Spos or Svib » Sm+ R[xAln(xA)+ xVln(xV)].
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ΔVm=(VL-VS)/VS, Svib=5. 6 Jg-atom-1K-1, h = 0. 191 nm.
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g = 0. 690 Jm-2 , kS =3. 86×10-12 Pa-1 is determined by k =1/B with B =289. 55 GPa being the bulk modulus.
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VS = 5. 14 cm3 g-atom.
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VL = 6. 16 cm3g-atom-1.
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kL =57. 9×10-12 Pa-1 as a first-order approximation under higher pressure, we assume kL » 15kS.
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f is calculated through Eq. (2) and f = 4. 5 Jm-2. Fig. 1.
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