Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations
Non-Schmid effects in a representative refractory multi-principal element alloy (MPEA), MoNbTi, are investigated using molecular statics (MS) and phase field dislocation dynamics (PFDD). In addition to imposing a statistical distribution for the energetic barrier to slip, incorporating properties of...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Taylor & Francis Group
2024-03-01
|
| Series: | Materials Research Letters |
| Subjects: | |
| Online Access: | https://www.tandfonline.com/doi/10.1080/21663831.2024.2313104 |
| _version_ | 1827345614987329536 |
|---|---|
| author | Hyojung Kim Nithin Mathew Darby J. Luscher Abigail Hunter |
| author_facet | Hyojung Kim Nithin Mathew Darby J. Luscher Abigail Hunter |
| author_sort | Hyojung Kim |
| collection | DOAJ |
| description | Non-Schmid effects in a representative refractory multi-principal element alloy (MPEA), MoNbTi, are investigated using molecular statics (MS) and phase field dislocation dynamics (PFDD). In addition to imposing a statistical distribution for the energetic barrier to slip, incorporating properties of the screw dislocation core is critical in capturing the wide range of MS-predicted non-Schmid effects. PFDD energy terms are enhanced to better capture the varying screw dislocation core-widths under loading as informed by MS. These enhancements demonstrate that incorporating the details of screw dislocation cores, in different chemical environments, has the strongest effect on representing the MS-predicted range of non-Schmid effects.Impact StatementVarying degrees of non-Schmid effects, unique to refractory MPEAs, are studied for the first time using atomistic and mesoscale models and are shown to result from environment-dependent properties of screw dislocation cores. |
| first_indexed | 2024-03-07T23:15:09Z |
| format | Article |
| id | doaj.art-7a4bf6b838784f5bbcd0daf6669c4f99 |
| institution | Directory Open Access Journal |
| issn | 2166-3831 |
| language | English |
| last_indexed | 2024-03-07T23:15:09Z |
| publishDate | 2024-03-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Materials Research Letters |
| spelling | doaj.art-7a4bf6b838784f5bbcd0daf6669c4f992024-02-21T12:36:59ZengTaylor & Francis GroupMaterials Research Letters2166-38312024-03-0112319019810.1080/21663831.2024.2313104Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulationsHyojung Kim0Nithin Mathew1Darby J. Luscher2Abigail Hunter3X Computational Physics Division, Los Alamos National Laboratory, Los Alamos, NM, USATheoretical Division, Los Alamos National Laboratory, Los Alamos, NM, USATheoretical Division, Los Alamos National Laboratory, Los Alamos, NM, USAX Computational Physics Division, Los Alamos National Laboratory, Los Alamos, NM, USANon-Schmid effects in a representative refractory multi-principal element alloy (MPEA), MoNbTi, are investigated using molecular statics (MS) and phase field dislocation dynamics (PFDD). In addition to imposing a statistical distribution for the energetic barrier to slip, incorporating properties of the screw dislocation core is critical in capturing the wide range of MS-predicted non-Schmid effects. PFDD energy terms are enhanced to better capture the varying screw dislocation core-widths under loading as informed by MS. These enhancements demonstrate that incorporating the details of screw dislocation cores, in different chemical environments, has the strongest effect on representing the MS-predicted range of non-Schmid effects.Impact StatementVarying degrees of non-Schmid effects, unique to refractory MPEAs, are studied for the first time using atomistic and mesoscale models and are shown to result from environment-dependent properties of screw dislocation cores.https://www.tandfonline.com/doi/10.1080/21663831.2024.2313104Multi-principal element alloyphase field modelingnon-Schmid effectmolecular staticsdislocations |
| spellingShingle | Hyojung Kim Nithin Mathew Darby J. Luscher Abigail Hunter Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations Materials Research Letters Multi-principal element alloy phase field modeling non-Schmid effect molecular statics dislocations |
| title | Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations |
| title_full | Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations |
| title_fullStr | Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations |
| title_full_unstemmed | Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations |
| title_short | Non-Schmid effects in a model refractory multi-principal element alloy: phase-field dislocation dynamics informed by atomistic simulations |
| title_sort | non schmid effects in a model refractory multi principal element alloy phase field dislocation dynamics informed by atomistic simulations |
| topic | Multi-principal element alloy phase field modeling non-Schmid effect molecular statics dislocations |
| url | https://www.tandfonline.com/doi/10.1080/21663831.2024.2313104 |
| work_keys_str_mv | AT hyojungkim nonschmideffectsinamodelrefractorymultiprincipalelementalloyphasefielddislocationdynamicsinformedbyatomisticsimulations AT nithinmathew nonschmideffectsinamodelrefractorymultiprincipalelementalloyphasefielddislocationdynamicsinformedbyatomisticsimulations AT darbyjluscher nonschmideffectsinamodelrefractorymultiprincipalelementalloyphasefielddislocationdynamicsinformedbyatomisticsimulations AT abigailhunter nonschmideffectsinamodelrefractorymultiprincipalelementalloyphasefielddislocationdynamicsinformedbyatomisticsimulations |