在LiAlO2和LiAl5O8陶中移位级联的分子动力学模拟
Ankit Roy1, Andrew M Casella2, David J Senor2
1Pacific Northwest National Laboratory, Richland, WA, 99354, USA. ankit.roy@pnnl.gov.
Scientific reports
|January 22, 2024
概括
分子动力学模拟显示,LiAl5O8陶与LiAlO2.2相比,具有更高的抗辐射性能. Al5O8显著减少了辐射引起的缺陷,由于更高的位移能量,在辐射下保持了结构完整性.
科学领域:
- 材料科学 材料科学 材料科学
- 核工程 核工程是指核工程.
- 计算物理 计算物理
背景情况:
- 辐射可以对陶材料造成重大损伤,影响其结构完整性.
- 聚酸,如LiAlO2和LiAl5O8,是涉及辐射暴露的应用的潜在候选者.
- 了解辐射损伤机制对于预测材料性能和寿命至关重要.
研究的目的:
- 用分子动力学模拟来研究和比较LiAlO2和LiAl5O8中的辐射损伤.
- 在各种辐射条件下,量化每个材料中形成的原子位移和弗伦克尔对的数量.
- 阐明导致LiAlO2和LiAl5O8.8之间的辐射电阻差异的潜在机制.
主要方法:
- 采用分子动力学模拟来建模由初级敲击原子 (PKA) 启动的原子位移级联.
- 模拟PKA的能量为5,10和15keV,以评估损坏.
- 通过计算Li,Al和O物种的Frenkel对 (空隙和间隙) 来量化辐射损伤.
- 解决了模拟离子系统的挑战,包括使用氧的核心外模型.
主要成果:
- LiAlO2的辐射损伤比LiAl5O8.8的辐射损伤要大得多.
- 在LiAlO2中,LiFrenkel对的数量是LiAl5O8.8中的3-5倍.
- 在LiAlO2中,Al和O Frenkel对的数量大约是LiAl5O8.8的两倍.
- Al5O8对有较高的位移值能量 (Ed),这有助于其增强的抗辐射能力.
结论:
- 与LiAlO2相比,LiAl5O8在模拟辐射条件下表现出更高的抗辐射能力.
- 在LiAl5O8中,Li的更高的位移值能量是它对碰撞级联损伤的抵抗能力提高的主要原因.
- 当暴露于辐射时,LiAl5O8比LiAlO2更有可能保持其结构完整性,从而抑制无形化.
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