A molecular-dynamics study of premelting on the Al(110) surface has been performed. The surface atoms interact through a semiempirical many-body potential built up inside the embedded-atom scheme. The pre melting process has been studied by calculating the Debye-Waller factor, which shows anisotropic behavior above 800 K for a range of temperatures up to the melting point. Theoretical results have been compared to recent x-ray absorption fine-structure measurements. The calculations show that bonds between Al atoms are broken along the direction normal to the surface, while they remain intact on the surface. A decrease of coordination number for surface atoms is present as evidence of structural disorder for temperatures near melting.
Premelting of the Al(110) surface from a local perspective / R., Zivieri; Santoro, Giorgio; Bortolani, Virginio. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 62:15(2000), pp. 9985-9988. [10.1103/PhysRevB.62.9985]
Premelting of the Al(110) surface from a local perspective
SANTORO, Giorgio;BORTOLANI, Virginio
2000
Abstract
A molecular-dynamics study of premelting on the Al(110) surface has been performed. The surface atoms interact through a semiempirical many-body potential built up inside the embedded-atom scheme. The pre melting process has been studied by calculating the Debye-Waller factor, which shows anisotropic behavior above 800 K for a range of temperatures up to the melting point. Theoretical results have been compared to recent x-ray absorption fine-structure measurements. The calculations show that bonds between Al atoms are broken along the direction normal to the surface, while they remain intact on the surface. A decrease of coordination number for surface atoms is present as evidence of structural disorder for temperatures near melting.Pubblicazioni consigliate
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris