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Stacking fault, dislocation dissociation, and twinning in Pt3Hf compounds: a DFT study

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Abstract

The Pt3Hf compound plays a decisive role in strengthening Pt–Hf alloy systems. Evaluating the stacking fault, dislocation dissociation, and twinning mechanisms in Pt3Hf is the first step in understanding its plastic behavior. In this work, the generalized stacking fault energies (GSFE), including the complex stacking fault (CSF), the superlattice intrinsic stacking fault (SISF), and the antiphase boundary (APB) energies, are calculated using first-principles calculations. The dislocation dissociation, deformation twinning, and yield behavior of Pt3Hf are discussed based on GSFE after their incorporation into the Peierls-Nabarro model. We found that the unstable stacking fault energy (γus) of (111)APB is lower than that of SISF and (010) APB, implying that the energy barrier and critical stress required for (111)APB generation are lower than those required for (010)APB formation. This result indicates that the \(a\left\langle {1\bar{1}0} \right\rangle\) superdislocation will dissociate into two collinear \({a \mathord{\left/ {\vphantom {a 2}} \right. \kern-0pt} 2}\left\langle {1\bar{1}0} \right\rangle\) superpartial dislocations. The \({a \mathord{\left/ {\vphantom {a 2}} \right. \kern-0pt} 2}\left\langle {1\bar{1}0} \right\rangle\) dislocation could further dissociate into a \({a \mathord{\left/ {\vphantom {a 6}} \right. \kern-0pt} 6}\left\langle {\bar{1}\bar{1}2} \right\rangle\) Shockley dislocation and a \({a \mathord{\left/ {\vphantom {a 3}} \right. \kern-0pt} 3}\left\langle {2\bar{1}\bar{1}} \right\rangle\) super-Shockley dislocation connected by a SISF, which results in an APB → SISF transformation. The study also discovered that Pt3Hf exhibits normal yield behavior, although the cross-slip of a \({a \mathord{\left/ {\vphantom {a 2}} \right. \kern-0pt} 2}\left\langle {1\bar{1}0} \right\rangle\) dislocation is not forbidden, and the anomalous yield criterion is satisfied. Moreover, it is observed that the energy barrier and critical stress for APB formation increases with increasing pressure and decreases as the temperature is elevated. When the temperature rises above 1400 K, the \({a \mathord{\left/ {\vphantom {a 2}} \right. \kern-0pt} 2}\left\langle {1\bar{1}0} \right\rangle\) dislocation slipping may change from the {111} planes to the {100} planes.

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Acknowledgements

We are grateful for the financial support from the National Natural Science Foundation of China (No. 51801179), and the Yunnan Science and Technology Projects (Nos. 2018ZE001, 2019ZE001-1, 202002AB080001, 2018FB083, and 2018FD011).

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  1. Shun-Meng Zhang and Kai Xiong have contributed equally to this work.

Authors and Affiliations

  1. National Center for International Research on Photoelectric and Energy Materials, School of Materials and Energy, Materials Genome Institute, Yunnan University, Kunming, 650091, China

    Shun-Meng Zhang, Kai Xiong, Cheng-Chen Jin, Zong-Bo Li, Jun-Jie He & Yong Mao

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  1. Shun-Meng Zhang
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Correspondence to Kai Xiong or Yong Mao.

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Zhang, SM., Xiong, K., Jin, CC. et al. Stacking fault, dislocation dissociation, and twinning in Pt3Hf compounds: a DFT study. Rare Met. 40, 1020–1030 (2021). https://doi.org/10.1007/s12598-020-01651-7

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