Journal article
Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys
NPJ COMPUTATIONAL MATERIALS, v 9(1), 89
30 May 2023
Abstract
Refractory multi-principal element alloys (RMPEAs) are promising materials for high-temperature structural applications. Here, we investigate the role of short-range ordering (SRO) on dislocation glide in the MoNbTi and TaNbTi RMPEAs using a multi-scale modeling approach. Monte carlo/molecular dynamics simulations with a moment tensor potential show that MoNbTi exhibits a much greater degree of SRO than TaNbTi and the local composition has a direct effect on the unstable stacking fault energies (USFEs). From mesoscale phase-field dislocation dynamics simulations, we find that increasing SRO leads to higher mean USFEs and stress required for dislocation glide. The gliding dislocations experience significant hardening due to pinning and depinning caused by random compositional fluctuations, with higher SRO decreasing the degree of USFE dispersion and hence, amount of hardening. Finally, we show how the morphology of an expanding dislocation loop is affected by the applied stress.
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Details
- Title
- Multi-scale investigation of short-range order and dislocation glide in MoNbTi and TaNbTi multi-principal element alloys
- Publication Details
- NPJ COMPUTATIONAL MATERIALS, v 9(1), 89
- Publisher
- NATURE PORTFOLIO; BERLIN
- Grant note
- L.T.W.F. acknowledges support from the Department of Energy National Nuclear Security Administration Stewardship Science Graduate Fellowship, which is provided under cooperative agreement number DE-NA0003960. SX and IJB gratefully acknowledge support from the Office of Naval Research under contract ONR BRC Grant N00014-21-1-2536. Use was made of computational facilities purchased with funds from the National Science Foundation (CNS-1725797) and administered by the Center for Scientific Computing (CSC). The CSC is supported by the California NanoSystems Institute and the Materials Research Science and Engineering Center (MRSEC; NSF DMR 1720256) at UC Santa Barbara. H.Z., X.G.L., C.C., and S.P.O. acknowledge support from the Office of Naval Research under Grant number N00014-18-1-2392 and computational resources provided by the University of California, San Diego, and the Extreme Science and Engineering Discovery Environment (XSEDE) supported by the National Science Foundation under grant no. ACI-1548562. LQ acknowledges support from the National Science Foundation (NSF) under award DMR-1847837 and computational resources provided by Extreme Science and Engineering Discovery Environment (XSEDE) Stampede2 at the TACC through allocation TG-DMR190035.
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Drexel University
- Web of Science ID
- WOS:000998485000002
- Scopus ID
- 2-s2.0-85160770597
- Other Identifier
- 991021861169304721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary