AVS 70 Session AIML-ThP: AI/ML for Scientific Discovery Poster Session
Thursday, November 7, 2024 4:30 PM in Room Central Exhibit Hall
Thursday Evening
Session Abstract Book
(227KB, Jul 23, 2024)
Time Period ThP Sessions
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AIML-ThP-1 High-Throughput Ab Initio Screening of MAB Phases: Phase Stability and Mechanical Property Relationships
Nikola Koutna (TU Wien, Austria); Lars Hultman (Linköping Univ., IFM, Thin Film Physics Div.); Paul Mayrhofer (TU Wien, Austria); Davide Sangiovanni (Linköping Univ., IFM, Thin Film Physics Div.) MAB phases (MABs)—alternating atomically-thin ceramic and metallic-like layers—offer an interesting combination of mechanical, magnetocaloric, and catalytic properties, high-temperature oxidation resistance as well as damage tolerance, and have conquered a prominent role in the development of 2D materials. Despite their vast chemical and phase space, relatively few MABs have been achieved experimentally. In this poster I will present high-throughput ab initio screening of MABs that combine group 4–7 transition metals (M); Al, Si, Ga, Ge, or In (A); and boron (B). I will aim on revealing and understanding their phase stability trends and mechanical properties derived from elastic-constants-based descriptors. Considering the 1:1:1, 2:1:1, 2:1:2, 3:1:2, 3:1:3, and 3:1:4 M:A:B ratios and 10 competing phase prototypes for each elemental combination, the corresponding formation energy spectra of dynamically stable phases will be used to estimate the synthesisability of a single-phase MAB. Furthermore, the volumetric proximity of energetically-close MABs will allow identifying systems with possible transformation toughening abilities. The analysis of directional Cauchy pressures and Young’s moduli will allow to analyze mechanical response parallel and normal to M–B/A layers. The poster will also suggest the most promising MAB candidates, including Nb3AlB4, Cr2SiB2, Mn2SiB2 or the already synthesised MoAlB. |