在热激活的异位交叉滑动中,压力依赖的激活
Yifan Wang1,2, Wei Cai1
1Department of Mechanical Engineering, Stanford University, Stanford, CA 94305.
概括
晶体固体中异常大的激活被无调效应解释,解决了分子动力学和过渡状态理论之间的差异. 这一发现影响了对塑性变形的理解. 关键词:脱位交叉滑动,激活,不和效应,塑性变形.
科学领域:
- 材料科学 材料科学 材料科学
- 固体力学 固体力学是什么
- 计算物理 计算物理
背景情况:
- 脱位横滑对于塑性变形至关重要,它影响了诸如应变硬化和动态恢复等现象.
- 分子动力学 (MD) 模拟提供微观见解,但仅限于高压力/高温条件.
- 过渡状态理论 (TST) 预测了广泛的交叉滑动率,但低估了它们与MD相比,表明了很大的,无法解释的激活.
研究的目的:
- 为了解决MD和TST预测对于失调交叉滑动率之间的差异.
- 阐明在交叉滑动中观察到的异常大的激活的物理起源.
- 确定导致TST低估交叉滑动率的关键因素.
主要方法:
- 使用分子动力学 (MD) 模拟来捕捉错位的复杂行为.
- 应用过渡状态理论 (TST) 进行理论速率预测.
- 分析无调效应对位移动力学和热力学的影响.
主要成果:
- MD和TST结果之间的差异归因于不协调的效应.
- 热软化,热膨胀和柔软的振动模式的失位,有助于大激活.
- 这些不协调的效应解释了MD和TST预测的交叉滑动率的数量级差异.
结论:
- 无调效应是位横滑中异常大的激活的主要原因.
- 这项工作将理论预测与对交叉滑动率的模拟结果相协调.
- 预计在固体中各种压力驱动,热激活的过程中,所识别的无和效应效应将显著.
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