| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
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| Symposium
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Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
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| Presentation Title |
Atomistic Insights on Orientation-Dependent Deformation Mechanisms in Molybdenum: Single-Crystal Nanowires and Polycrystals |
| Author(s) |
Afnan Mostafa, Linh Vu, Feitao Li, Aditya Dey, Eugen Rabkin, Hesam Askari, Niaz Abdolrahim |
| On-Site Speaker (Planned) |
Afnan Mostafa |
| Abstract Scope |
We present new results from a comprehensive analysis of orientation-dependent deformation mechanisms in Molybdenum (Mo) nanowires (NWs) based on molecular dynamics simulations. We find that the application of uniaxial tensile or compressive loading induces phase-transformation-(PT)-assisted {112} twinning (i.e., bcc1→fcc→twinned-bcc2) in Mo NWs loaded along <100> and <110>, while <111> fails solely by {110} slip activation. A correlation between NWs and bulk Mo is established to elucidate the role of the intermediate metastable fcc phase. Our study also delves into mechanisms of PT paths, such as the Bain→Pitsch followed by <100>-loaded NWs. To further validate, Density Functional Theory energy calculations were employed to explain metastable and stable states throughout deformation. Our findings establish Mo-based systems, oriented in specific directions, as potential nanomaterials with superior properties. In pursuit of Mo-based systems with enhanced strength-ductility, resulting from PT-assisted twinnings, we also investigate polycrystals with random and textured grains. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Phase Transformations, Modeling and Simulation, Other |