Structure discovery for metallic glasses using stochastic quenching
| العنوان: | Structure discovery for metallic glasses using stochastic quenching |
|---|---|
| المؤلفون: | Duane C. Wallace, Nicolas Bock, G. De Lorenzi-Venneri, Eric D. Chisolm, Erik Holmström, Raquel Lizárraga, Travis Peery |
| المصدر: | PHYSICAL REVIEW B, CONDENSED MATTER AND MATERIALS PHYSICS Artículos CONICYT CONICYT Chile instacron:CONICYT |
| بيانات النشر: | AMER PHYSICAL SOC, 2010. |
| سنة النشر: | 2010 |
| مصطلحات موضوعية: | Quenching, Bulk modulus, Materials science, Amorphous metal, Condensed matter physics, Thermodynamic limit, Supercell (crystal), Condensed Matter Physics, Elastic modulus, Energy (signal processing), Electronic, Optical and Magnetic Materials, Amorphous solid |
| الوصف: | We investigate the distribution of local minima in the potential-energy landscape of metals. The density of energy minima is calculated for Na by using a pair-potential method to quench from stochastic configurations for system sizes ranging from 1 to 4000 atoms. We find a minimum system size, approximately 150 atoms, above which the density of energy minima is dominated by one sharp peak. As the system size is increased, the peak position converges to an asymptotic value and its width converges to zero. The findings of the pair-potential method for Na are confirmed by first-principles calculations of amorphous Al and V. Finally we present an example in which our results are applied to the complex bulk metallic glass ${\text{Zr}}_{52.5}{\text{Cu}}_{17.9}{\text{Ni}}_{14.6}{\text{Al}}_{10}{\text{Ti}}_{5}$ (Vitreloy 105). The calculated density and bulk modulus of the Vitreloy are in good agreement with experiments. The analysis presented here shows that the thermodynamic limit is better described by one large supercell calculation than by an average over many smaller supercell calculations. We argue that the minimum cell size that is needed to accurately perform such a large supercell calculation for metallic glasses is about 150 atoms. |
| اللغة: | English |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4cb949c42001aaa8c6bfaa0383db5537 |
| حقوق: | OPEN |
| رقم الأكسشن: | edsair.doi.dedup.....4cb949c42001aaa8c6bfaa0383db5537 |
| قاعدة البيانات: | OpenAIRE |
| الوصف غير متاح. |