Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis
Abstract Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despite extensive data collection, interpreting dynamic critical responses and their underlying mechanisms remains a...
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Nature Portfolio
2025-01-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-025-87324-w |
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| author | Arijit Maitra M. P. Gururajan |
| author_facet | Arijit Maitra M. P. Gururajan |
| author_sort | Arijit Maitra |
| collection | DOAJ |
| description | Abstract Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despite extensive data collection, interpreting dynamic critical responses and their underlying mechanisms remains a significant challenge. This study explores a microscopic theoretical approach to analyse critical force fluctuations in martensitic transitions. Extensive sampling of the critical forces was performed using nonequilibrium molecular dynamics simulations of an atomic model of single-crystalline titanium nickel. We demonstrate that a framework of nonequilibrium statistical mechanics offers a principled explanation of the relationship between strain rate and the critical force distribution as well as its mean. The martensitic transition is represented on a free energy landscape, taking into account the thermally activated evolution of atomic arrangements over a barrier during its time-dependent deformation. The framework enables consistent inference of the relevant fundamental properties (e.g., intrinsic rate, activation free energy) that define the rate process of structural transition. The study demonstrates how the statistical characterisation of nanomechanical response-stimulus patterns can offer microscopic insights into the deformation behaviours of crystalline materials. |
| format | Article |
| id | doaj-art-09319e1bd3e84ac1bdb13c7dcd1c64ac |
| institution | Kabale University |
| issn | 2045-2322 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj-art-09319e1bd3e84ac1bdb13c7dcd1c64ac2025-01-26T12:34:35ZengNature PortfolioScientific Reports2045-23222025-01-011511910.1038/s41598-025-87324-wExtracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysisArijit Maitra0M. P. Gururajan1Department of Applied Sciences, School of Engineering and Technology, BML Munjal UniversityDepartment of Metallurgical Engineering and Materials Science, Indian Institute of Technology BombayAbstract Nanomechanical responses (force-time profiles) of crystal lattices under deformation exhibit random critical jumps, reflecting the underlying structural transition processes. Despite extensive data collection, interpreting dynamic critical responses and their underlying mechanisms remains a significant challenge. This study explores a microscopic theoretical approach to analyse critical force fluctuations in martensitic transitions. Extensive sampling of the critical forces was performed using nonequilibrium molecular dynamics simulations of an atomic model of single-crystalline titanium nickel. We demonstrate that a framework of nonequilibrium statistical mechanics offers a principled explanation of the relationship between strain rate and the critical force distribution as well as its mean. The martensitic transition is represented on a free energy landscape, taking into account the thermally activated evolution of atomic arrangements over a barrier during its time-dependent deformation. The framework enables consistent inference of the relevant fundamental properties (e.g., intrinsic rate, activation free energy) that define the rate process of structural transition. The study demonstrates how the statistical characterisation of nanomechanical response-stimulus patterns can offer microscopic insights into the deformation behaviours of crystalline materials.https://doi.org/10.1038/s41598-025-87324-w |
| spellingShingle | Arijit Maitra M. P. Gururajan Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis Scientific Reports |
| title | Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis |
| title_full | Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis |
| title_fullStr | Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis |
| title_full_unstemmed | Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis |
| title_short | Extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics: theory, models, and analysis |
| title_sort | extracting rates and activation free energies of martensitic transitions using nanomechanical force statistics theory models and analysis |
| url | https://doi.org/10.1038/s41598-025-87324-w |
| work_keys_str_mv | AT arijitmaitra extractingratesandactivationfreeenergiesofmartensitictransitionsusingnanomechanicalforcestatisticstheorymodelsandanalysis AT mpgururajan extractingratesandactivationfreeenergiesofmartensitictransitionsusingnanomechanicalforcestatisticstheorymodelsandanalysis |