论文标题
通过晶体缺陷调整负压：裂纹诱导的氢化物在Al合金中的形成
Tailoring negative pressure by crystal defects: Crack induced hydride formation in Al alloys
论文作者
论文摘要
气候变化激发了寻找非碳发射能源产生和存储解决方案的搜索。为此，金属氢化物具有有希望的特征。可以通过调整微结构和结构缺陷的负压进一步稳定它们。使用系统的AB从头静止和原子模拟，我们证明，通过增加样品上的机械拉伸负载，可以在负压裂纹尖端区域形成氢化物的形成是可行的。理论预测已用于重新评估和解释高强度的7xxx-铝合金的原子探针断层扫描实验，这些实验显示出在应力腐蚀裂纹尖端附近的结构缺陷处的氢浓度大大提高。这些结果包含增强金属作为H储存材料的能力的重要意义。
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of microstructural and structural defects. Using systematic ab initio and atomistic simulations, we demonstrate that an enhancement in the formation of hydrides at the negatively pressurized crack tip region is feasible by increasing the mechanical tensile load on the specimen. The theoretical predictions have been used to reassess and interpret atom probe tomography experiments for a high-strength 7XXX-aluminium alloy that show a substantial enhancement of hydrogen concentration at structural defects near a stress-corrosion crack tip. These results contain important implications for enhancing the capability of metals as H-storage materials.
