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分子动力学模拟数据集用于xSiO₂-yB₂O₃-(1-x-y) Na₂O眼镜

Michel Mama Toulou^1,2, Paul C M Fossati², Cindy L Rountree¹

¹Université Paris-Saclay, CEA, CNRS, SPEC, 91191 Gif-sur-Yvette, France.

|January 22, 2025

概括

分子动力学模拟为SiO2-B2O3-Na2O玻璃提供了全面的热物理和机械性能. 这种方法可以系统地探索相位图,克服实验数据集的局限性.

科学领域:

材料科学材料科学材料科学
计算材料科学科学计算材料科学
玻璃科学玻璃科学

背景情况:

酸盐玻璃是具有多样性质的重要工业材料.
现有的实验数据往往缺乏全面的属性集和广泛的相位图覆盖.
局限性阻碍了对氧化玻璃性能进行系统的趋势分析.

研究的目的:

利用分子动力学 (MD) 模拟来全面分析SiO2-B2O3-Na2O玻璃的性能.
在玻璃相图中系统地探索各种各样的组成.
提供支持玻璃行为的详细解释的数据集.

主要方法:

对各种SiO2-B2O3-Na2O成分进行了MD模拟.
模拟涵盖了x和y的0到100mol%的化合物,x + y>=50%.
两个不同的原子间潜力 (Sundararaman等. 和王等人). 用于评估潜在的依赖.

主要成果:

计算了密度,基本结构单位,混合的度,弹性模和波桑比率.
该研究产生了丰富的数据集,涵盖结构,物理,热力学和机械性能.
收集数据用于SiO2-B2O3-Na2O相位图的广泛采样.

结论:

模拟MD提供了一种强大的方法,可以从单个玻璃样本中获得多种属性.
这种模拟方法有效地采样了相位图中的大区域,促进了趋势的识别.
生成的数据为了解和预测这些眼镜的性能提供了宝贵的资源.

关键词:

弹性属性弹性属性混合的凝聚力混合的凝聚力.玻璃结构结构玻璃结构氧化物玻璃的玻璃玻璃玻璃玻璃玻璃玻璃玻璃玻璃玻璃热力学是一种热力学.

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