Calculations of the Interatomic Force Constants and Study on the Mechanism of Negative Thermal Expansion of Silicon Crystal
Abstract: The two-body and three-body linear force constants in silicon crystal were calculated based on the interatomic force constant matrix elements obtained by Rignanese with the ab initio method, and then the two-body and three-body non-linear force constants were obtained by derivate the corresponding linear force constants with respect to bond length. Finally, the thermal expansion coefficients of silicon crystal were calculated based on these force constants and formula for thermal expansion coefficients of silicon crystal, and the calculated results are in good agreement with experimental results, it means that the results of all the linear and non-linear force constants are correct. It is also found that the thermal expansion caused by two-body potential is positive because of the negative two-body non-linear force constant, the thermal expansion caused by three-body potential is negative because of the positive three-body non-linear force constant, and at low temperature the total thermal expansion is negative because the absolute value of thermal expansion caused by three-body potential is greater than thermal expansion caused by two-body potential.
文章引用: 黄建平 , 唐 婧 (2017) 硅晶体原子间相互作用力常数的计算与负热膨胀机制的研究。 自然科学， 5， 398-403. doi: 10.12677/OJNS.2017.54054
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