Temperature Dependence of Bond Length, Debye Temperature and Thermal Expansion Coefficient of Alkali Halides

doi:10.19596/j.cnki.1001-246x.8402

Abstract

Abstract:

Temperature dependence functional expressions of bond length and thermal expansion coefficient of alkali halides without empirical parameters were established with local bond average approach and definition of thermal expansion coefficient. We obtained quantitatively the bond length, rigidity factor, Debye temperature and thermal expansion coefficient of alkali halides. It was found that: ① The thermal expansion coefficient of alkali halides is inversely proportional to the cohesive energy; ② The Debye temperature decreases and the thermal expansion coefficient increases gradually from alkali fluorides to alkali iodides in the same kind of alkali halides; ③ The bond length of alkali halides changes from nonlinear to linear thermal elongation at one third of its Debye temperature.

Key words: alkali halides, chemical bond, local bond average approach, thermal properties

Jin LIU, Enqi SUN, Xuexian YANG, Ling ZHU, Yonggang HUANG. Temperature Dependence of Bond Length, Debye Temperature and Thermal Expansion Coefficient of Alkali Halides[J]. Chinese Journal of Computational Physics, 2022, 39(3): 335-340.

Figures/Tables 3

Table 1 Bond length, melting point, atomic cohesive energy, Debye temperature and rigidity factor of alkali halides

Material	α(T)		l(T)			References
Material	θ_D(0)/K	A₁(r)	θ_D(0)/K	A₁(r)	l₀/nm	θ_D(0)/K^{[28, 35]}	T_m/K^[33]	E_B(0)/eV^[29]
LiF	742	0.977	735	0.979	0.200 03	735, 751	1 143	5.42
LiCl	429	1.153	429	1.153	0.254 97	429, 530	887	4.43
LiBr	321	1.119	300	1.119	0.272 39	274, 465	820	4.26
LiI	310	1.022	290	1.014	0.297 06	410	719	3.96
NaF	488	1.401	488	1.414	0.230 45	488, 470	1 205	4.81
NaCl	350	1.438	321	1.430	0.279 86	321, 320	1 050	4.09
NaBr	270	1.489	270	1.489	0.296 28	225, 264	1 028	3.86
NaI	235	1.518	235	1.493	0.320 49	164, 230	928	3.66

Fig.1 Theoretical curves (lines) and experimental data[27-28] (scattered dots) of temperature dependence of thermal expansion coefficients of (a) Li and (b) Na group alkali halides

Fig.2 Theoretical values (black lines) and experimental data[27, 33-34] (scattered dots) of temperature dependence of bond length of (a) Li group and (b) Na group alkali halides (The red lines denote tangents of theoretical values over the linear range of high temperature.)

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