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Journal Articles

First-principles modeling for dislocation motion of HEA alloys

Tsuru, Tomohito; Itakura, Mitsuhiro; Yuge, Koretaka*; Aoyagi, Yoshiteru*; Shimokawa, Tomotsugu*; Kubo, Momoji*; Ogata, Shigenobu*

Proceedings of 4th International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics (ISAM-4) (Internet), p.59 - 62, 2019/08

High entropy alloys (HEAs) are chemically complex single- or multi-phase alloys with crystal structures. There are no major components but five or more elements are included with near equiatomic fraction. In such a situation, deformation behavior can no longer be described by conventional solid solution strengthening model. Some HEAs, indeed, show higher strengthening behavior and anomalous slip. However, the mechanisms of these features have yet to be understood. In the present study, we investigate the core structure of dislocations in BCC-HEAs using density functional theory (DFT) calculations. We found that core structure of a screw dislocation is identified as is the case with common BCC metals. On the other hand, dislocation motion should be different from pure BCC metals because of chemical and configurational disorder around dislocation core. We confirmed the specific feature of dislocation motion in HEAs by two-dimensional Peierls potential surface.

Oral presentation

First-principles predictions of dislocation motion in high-entropy alloys

Tsuru, Tomohito; Itakura, Mitsuhiro; Yuge, Koretaka*; Aoyagi, Yoshiteru*; Shimokawa, Tomotsugu*; Kubo, Momoji*; Ogata, Shigenobu*

no journal, , 

High entropy alloys (HEAs) are chemically complex single- or multi-phase alloys with crystal structures. There are no major components but five or more elements are included with near equiatomic fraction. In such a situation, deformation behavior can no longer be described by conventional solid solution strengthening model. Some HEAs, indeed, show higher strengthening behavior and anomalous slip. However, the mechanisms of these features have yet to be understood. In the present study, we investigate the core structure of dislocations in BCC-HEAs using density functional theory (DFT) calculations. We found that core structure of a screw dislocation is identified as is the case with common BCC metals. On the other hand, dislocation motion should be different from pure BCC metals because of chemical and configurational disorder around dislocation core. We confirmed the specific feature of dislocation motion in HEAs by two-dimensional Peierls potential surface.

Oral presentation

Atomistic study on dislocation core and motion in high-entropy alloys

Tsuru, Tomohito; Yuge, Koretaka*; Aoyagi, Yoshiteru*; Shimokawa, Tomotsugu*; Kubo, Momoji*; Ogata, Shigenobu*

no journal, , 

High entropy alloys (HEAs) are chemically complex single- or multi-phase alloys with crystal structures. There are no major components but five or more elements are included with near equiatomic fraction. In such a situation, deformation behavior can no longer be described by conventional solid solution strengthening model. Some HEAs, indeed, show higher strengthening behavior and anomalous slip. However, the mechanisms of these features have yet to be understood. In the present study, we investigate the core structure of dislocations in BCC-HEAs using density functional theory (DFT) calculations. We found that core structure of a screw dislocation is identified as is the case with common BCC metals. On the other hand, dislocation motion should be different from pure BCC metals because of chemical and configurational disorder around dislocation core. We confirmed the specific feature of dislocation motion in HEAs by two-dimensional Peierls potential surface.

Oral presentation

First-principles study on dislocation core structure in BCC high entropy alloys

Tsuru, Tomohito; Yuge, Koretaka*; Aoyagi, Yoshiteru*; Shimokawa, Tomotsugu*; Kubo, Momoji*; Ogata, Shigenobu*

no journal, , 

High entropy alloys (HEAs) are chemically complex single- or multi-phase alloys with crystal structures. There are no major components but five or more elements are included with near equiatomic fraction. In such a situation, deformation behavior can no longer be described by conventional solid solution strengthening model. Some HEAs, indeed, show higher strengthening behavior and anomalous slip. However, the mechanisms of these features have yet to be understood. In the present study, we investigate the core structure of dislocations in BCC-HEAs using density functional theory (DFT) calculations. We found that core structure of a screw dislocation is identified as is the case with common BCC metals. On the other hand, dislocation motion should be different from pure BCC metals because of chemical and configurational disorder around dislocation core. We confirmed the specific feature of dislocation motion in HEAs by two-dimensional Peierls potential surface.

Oral presentation

First-principles study on dislocation core with short-range order in BCC high entropy alloys

Tsuru, Tomohito; Lobzenko, I.; Yuge, Koretaka*; Aoyagi, Yoshiteru*; Shimokawa, Tomotsugu*; Kubo, Momoji*; Ogata, Shigenobu*

no journal, , 

In the present study, we investigated the short-range order and the core structure of dislocations in body centered cubic (BCC) HEAs using density functional theory (DFT) calculations. Special quasirandom structures (SQS) scheme was employed to mimic randomly-distributed five-component BCC-HEAs with equiatomic fraction. According to the phase stability based on DFT calculations, MoNbTaVW and ZrNbTaTiHf HEAs are taken as the typical cases of energetically stable and unstable BCC-HEAs.

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