First-principles calculations of the temperature dependence of stacking fault energies in Mg
First-principles calculations of the temperature dependence of stacking fault energies in Mg
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Mg 中堆垛层错能的温度依赖性的第一性原理计算
DOI：
10.1016/j.scriptamat.2022.115075
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发表时间：
2023
影响因子：
6
通讯作者：
Ghazisaeidi, Maryam
中科院分区：
文献类型：
--
作者：
Brodie, Julian;Ghazisaeidi, Maryam
在这里，我们用密度泛函理论和准谐近似计算了镁、镁铝和镁钙合金中与<；c+a>；滑移有关的层错的吉布斯自由能以及<；c+a>；螺位错的交叉滑移能垒。在很大的温度范围内，纯镁的锥体II层错能低于锥体I层错能，而合金在所有温度下的情况正好相反。在室温下，Al和Ca的加入显著降低了金字塔I层错能，有助于稳定金字塔I位错。
Here, we calculate the Gibbs Free Energy of stacking faults relevant to< c+ a> slip as well as the cross-slip energy barrier of the< c+ a> screw dislocations in Mg, Mg-Al, and Mg-Ca alloys using density functional theory and the quasiharmonic approximation. While pyramidal II stacking fault energy is lower than pyramidal I in pure Mg for a large temperature range, the opposite is true at all temperatures in alloys. The addition of Al and Ca significantly reduce the pyramidal I stacking fault energy at room temperature working to assist in the stabilization of pyramidal I dislocations.
影响因子：
3.3
作者：
Zongrui Pei;Rui Li
通讯作者：
Rui Li