Microalloying effect in ternary Al-Sm-X (X=Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics
| Autor: | G.B. Bokas, Dane Morgan, Y. Shen, John H. Perepezko, L. Zhao, M. Gao, Lane E. Schultz, Izabela Szlufarska, Jianqi Xi |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Condensed Matter - Materials Science
Materials science Amorphous metal General Computer Science General Physics and Astronomy Thermodynamics Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences Fraction (chemistry) 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Measure (mathematics) Glass forming 0104 chemical sciences Ab initio molecular dynamics Computational Mathematics Cooling rate Mechanics of Materials General Materials Science 0210 nano-technology Ternary operation |
| DOI: | 10.48550/arxiv.2008.02363 |
| Popis: | The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular dynamics (AIMD) simulations. We found that the ICO-like fraction can be determined with adequate precision to explore correlations with AIMD simulations. We then demonstrated that ICO-like fraction correlates with the critical cooling rate, which is a widely used intrinsic measure of glass forming ability. These results suggest that the ICO-like fraction from AIMD simulations may offer a useful guide for searching and screening for good glass formers. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|