AI 中文总结
研究机械发光材料中应力类型与活性相维度的相互作用，用密度泛函理论计算，以特定材料为模型系统，识别出两种发射驱动机制，建立设计框架来匹配相关因素以调整材料发光行为和性能。
AI 中文摘要
机械发光材料对不同类型和强度的机械刺激表现出广泛的可控发光响应。然而，高性能系统的进展仍受到不完整且常常相互矛盾的机理理解的限制。本文使用针对点缺陷定量处理优化的密度泛函理论（DFT）计算，以$SrAl_2O_4:Eu^{2+}, Dy^{3+}$和$Ba_4Si_6O_{16}:Eu^{2+}, Ho^{3+}$为代表性模型系统，系统研究应力类型（静水压力与剪切）和活性相维度（1D与3D）之间的相互作用。识别出两种不同的发射驱动机制：压电贡献和由点缺陷处应力诱导的结构重组产生的第二种明显通用的机制。这些结果为机械发光材料建立了一个设计框架，其中晶体维度、应力类型和应力敏感点缺陷被有意匹配以调整发射行为和整体性能。
英文摘要
Mechanoluminescent materials exhibit a broad spectrum of controllable light-emission responses to mechanical stimuli of varying types and magnitudes. Yet progress toward high-performance systems remains constrained by an incomplete and often contradictory mechanistic understanding. Here, density functional theory (DFT) calculations optimized for the quantitative treatment of point defects are used to systematically investigate the interplay between stress type (hydrostatic vs. shear) and active-phase dimensionality (1D vs. 3D), using $SrAl_2O_4:Eu^{2+}, Dy^{3+}$ and $Ba_4Si_6O_{16}:Eu^{2+}, Ho^{3+}$ as representative model systems. Two distinct emission-driving mechanisms are identified: a piezoelectric contribution, and a second, apparently universal, mechanism arising from stress-induced structural reorganization at point defects sites. These results establish a design framework for mechanoluminescent materials in which crystal dimensionality, stress type and stress-sensitive point defects are deliberately matched to tune emission behavior and overall performance.
Comments27 pages, 8 figures, 2 tables
