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Volumn 112, Issue 23, 2000, Pages 10379-10390

Search for precursor of pressure-induced amorphization of molecular crystal SnI4: Thermodynamic stability of low-pressure crystalline phase

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHIZATION; COMPUTER SIMULATION; CRYSTALLINE MATERIALS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; PERTURBATION TECHNIQUES; PHASE TRANSITIONS; PRESSURE EFFECTS; SUPERCOOLING; THERMODYNAMIC STABILITY; TIN COMPOUNDS;

EID: 0033704774     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481675     Document Type: Article
Times cited : (22)

References (43)
  • 7
    • 0011883132 scopus 로고    scopus 로고
    • edited by W. A. Trzeciakowski World Scientific, Singapore
    • F. Wang and R. Ingalls, High Pressure Science and Technology, edited by W. A. Trzeciakowski (World Scientific, Singapore, 1996), p. 289.
    • (1996) High Pressure Science and Technology , pp. 289
    • Wang, F.1    Ingalls, R.2
  • 11
    • 12944266104 scopus 로고    scopus 로고
    • note
    • It was revealed (Ref. 4) that with increasing pressure the amorphous state recrystallizes into an fee structure at 61 GPa associated with molecular dissociation, which is not taken into consideration in the phase diagrams shown in Fig. 1.
  • 12
    • 0003829795 scopus 로고
    • World Scientific, Singapore
    • See, for example, D. I. Uzunov, Introduction to the Theory of Critical Phenomena (World Scientific, Singapore, 1993), p. 45. Note that the molecular dissociation (Ref. 11) is not taken into consideration now.
    • (1993) Introduction to the Theory of Critical Phenomena , pp. 45
    • Uzunov, D.I.1
  • 16
    • 12944250048 scopus 로고    scopus 로고
    • note
    • 4 molecule is distorted in such a way that the tin-iodine bond length becomes longer than that in the undistorted state in CP-I at around the phase transition point to CP-II (see Ref. 7).
  • 28
    • 12944256438 scopus 로고    scopus 로고
    • note
    • Although the same modeling method was employed as thai used in the previous simulations (Ref. 15), the resultant values of these LJ parameters are somewhat different from those obtained previously, the difference being about 3 percent in σ and 10 percent in ∈. This is due to the smaller size of the system used in the determination of the parameters. Especially, the value of ∈ influences the stability of the crystal and, in fact, results in yielding about 10 percent lower melting point for a larger system with N = 216.
  • 31
    • 12944333743 scopus 로고    scopus 로고
    • note
    • The experimental results below 10 GPa are included in Ref. 3.
  • 34
    • 33645910139 scopus 로고
    • m is the molar volume, is calculated to be O(10) at pressures above 1 GPa, which implies that we can no longer invoke the equation of state for an ideal gas.
    • (1982) Mol. Phys. , vol.45 , pp. 521
    • McDonald, I.R.1    Bounds, D.G.2    Klein, M.L.3
  • 36
    • 12944313293 scopus 로고    scopus 로고
    • note
    • 32 being considered to be accidental.
  • 38
    • 12944262888 scopus 로고    scopus 로고
    • See references cited in Ref. 1
    • See references cited in Ref. 1.
  • 39
    • 24444469421 scopus 로고
    • -1 taken here is the same order of the critical cooling rate which separates crystallization and vitrification for argon; see S. Nosé and F. Yonezawa, J. Chem. Phys. 84, 1803 (1986). Hence, at least, crystallization can be said to be suppressed.
    • (1986) J. Chem. Phys. , vol.84 , pp. 1803
    • Nosé, S.1    Yonezawa, F.2
  • 41
    • 12944272629 scopus 로고    scopus 로고
    • note
    • If the energy barrier between the type I and II configurations is not so high, then slower cooling rates may bring the molecules from the type II configuration back to the type I. We hope that we can report on an aspect of the potential surface in the near future.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.