在二进制C15岩相中吸收的第一原理热力学
Claire A Paetsch1,2, Anirudh Raju Natarajan1,2
1Laboratory of Materials Design and Simulation (MADES), Institute of Materials, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.
概括
金属间岩层阶段显示出对储存的前景. 这项研究表明,ZrV2通过利用的多个间位点提供比ZrMo2更高的容量,指导未来的材料设计.
科学领域:
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
- 计算材料科学科学 计算材料科学
背景情况:
- 金属间化合物,特别是具有C15结构的AB2Laves相,正在探索用于储存的方法.
- 了解吸收热力学对于开发高效的储存材料至关重要.
研究的目的:
- 为了研究二进制C15拉维斯相中的吸收热力学.
- 为了确定ZrMo2和ZrV2.2的压力组成等温度.
- 确定提高金属间化合物中储能能力的指导方针.
主要方法:
- 第一个原则计算计算.
- 集群扩张模型的模型.
- 统计力学模拟的统计力学模拟.
- 高通量选的高通量选
主要成果:
- ZrMo2 仅在 A2B2 四面体位点储存气.
- 在A2B2和AB3四面体位点中,ZrV2储存.
- 由于ZrV2在双站点占用,因此ZrV2的储能比ZrMo2更高.
- 确定了有前途的二进制C15岩阶段,用于多个站点的气容纳.
结论:
- 间位点的类型和数量显著影响存储能力.
- 由于ZrV2能够利用多个站点,因此提高了其存储潜力.
- 这项研究为优化金属间储存材料提供了化学设计原则.
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