了解地幔矿物中贵重气体的结合:一个原子学研究
Alfredo Lora1, Paola Patron1, Alin M Elena2
1Departamento de Fisica y Geociencias, Universidad del Norte, km 5 Via Puerto Colombia, Barranquilla, Colombia.
Scientific reports
|June 12, 2024
概括
最初的计算揭示了贵族气体是如何融入森林石的. 贵族气体的吸收主要由原子尺寸不匹配,与其他机制可能影响溶解度.
科学领域:
- 地质化学 地质化学
- 材料科学 材料科学 材料科学
- 计算物理 计算物理
背景情况:
- 森林石 (Mg2SiO4) 是地球上层地幔的一个关键矿物.
- 了解贵重气体的结合对于地球化学和地球物理研究至关重要.
- 点缺陷及其对气体溶解度的影响需要详细调查.
研究的目的:
- 为了研究石中点缺陷的形成.
- 为了计算贵重气体纳入森林矿石的热量.
- 确定控制福斯特中贵重气体溶解性的因素.
主要方法:
- 使用ab initio计算来建模石的结构和能量.
- 计算各种地点的贵重气体的纳入度.
- 估计贵重气体吸收作为温度和压力的函数.
主要成果:
- 高压有利于Si空隙和Mg间隙作为主要缺陷.
- 高贵气体的结合主要取决于主体和客体原子之间的尺寸不匹配.
- 极化效应和充电缺陷对贵族气体吸收的影响最小.
结论:
- 在石中贵族气体的溶解度主要取决于大小.
- 与实验数据的差异表明接口和粒度边界具有重要作用.
- 需要进一步的研究,以充分阐明矿物中贵重气体储存机制.
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