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在Al和O终结的Al₂O₃/AlSi12接口使用分子动力学模拟的扩散和相互扩散研究

Masoud Tahani^1,2, Eligiusz Postek², Tomasz Sadowski³

¹Department of Mechanical Engineering, Ferdowsi University of Mashhad, Mashhad 91779-48978, Iran.

Materials (Basel, Switzerland)

|June 28, 2023

概括

加热陶金属接口通过创建扩散区来改善它们的性能. 分子动力学模拟显示了这个区域.

科学领域:

材料科学材料科学材料科学
计算材料科学科学计算材料科学
陶 - 金属复合材料

背景情况:

接口特性显著影响陶金属复合材料的机械行为.
提高陶-液体金属的湿透性往往涉及到高温.
开发凝聚性区域模型需要了解界面扩散区域.

研究的目的:

使用分子动力学研究在α-氧化物 (α-Al2O3) /--12 (AlSi12) 接口上的相互扩散.
为了确定温度和接口终端 (Al或O终端) 对相互扩散的影响.
提供数据,用于凝聚性区域模型的开发.

主要方法:

采用分子动力学模拟来建模相互扩散.
每个系统都采用单一的扩散对方法.
分析六边形氧化与AlSi12.2的Al和O终端接口.

主要成果:

交散区的厚度随着热温度和时间的增加而增加.
两种Al和O终端接口都表现出可比的互扩散特性.
确定了主要和交叉三元互扩散系数的平均值.

结论:

高温促使在陶金属接口形成扩散区.
接口终端类型对间扩散特征的影响最小.
这些发现有助于理解和建模陶金属复合体接口.

关键词:

在 Al2O3/AlSi12 接口界面上.扩散系数扩散系数相互传播的传播.分子动力学分子动力学自己扩散的自我传播.

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