【摘要】 本研究通过第一性原理分子动力学模拟，探讨了氧化铝含量对（1-x）SiO₂-xAl₂O₃玻璃体系中原子间作用力的影响。研究结果表明，玻璃原子间作用力的变化是键能和结构演变共同作用的结果。随着氧化铝含量的增加：当x小于0.5时，键能因素占主导，总体键能下降促使玻璃的禁带宽度减小，在一个大气压大小的拉力下，原子运动距离增加，从而导致原子间作用力减弱，抗拉强度下降；当x大于0.5时，结构因素占主导，结构致密度上升促使玻璃的禁带宽度增大，从而导致原子间作用力增强，抗拉强度上升。更多还原

【Abstract】 In this study, the effects of alumina content on the interatomic forces in the（1-x）SiO₂-xAl₂O₃ glass was investigated by using first-principles molecular dynamics simulation. The results showed that interatomic forces in glass were driven by a combination of bond energy and structural evolution. With increasing alumina content, the following trends were observed. When x was less than 0.5, bond energy played a dominant role. The overall bond energy of the glass decreased, leading to a reduction in the band gap of the glass. Under tensile stress of one standard atmospheric pressure, the atomic displacement increased, resulting in weaker interatomic forces and a decrease in tensile strength of the glass. When x exceeded 0.5, structural factors became dominant. The increase in density led to an expansion of the glass band gap, resulting in stronger interatomic forces and an improvement in tensile strength.更多还原