skip to main content

SciTech ConnectSciTech Connect

Title: Atomic study on the ordered structure in Al melts induced by liquid/substrate interface with Ti solute

Atomic ordering in Al melts induced by liquid/substrate interface with Ti solute was investigated by ab initio molecular dynamics simulations and in-situ synchrotron X-ray diffraction. It is predicted that deformed nanoscale ordering Al layers with a rhombohedral-centered hexagonal structure (R3{sup ¯}m space group) instead of the intrinsic fcc structure (Fm3{sup ¯}m space group) form on substrate at temperature above Al liquids. With Al atoms stacking away from the interface, the ordering structure reaches a critical thickness, which inhibits the consecutive stacking of Al atoms on substrates. The locally stacking reconstruction induced by Ti atom relieves the accumulated elastic strain energy in ordered Al layers, facilitating fully heterogeneous nucleation on substrate beyond the deformed ordering Al layer around the melting point. The roles of liquid/substrate interface with Ti solute in the physical behavior of heterogeneous nucleation on substrate were discussed.
Authors:
; ; ;  [1] ; ;  [1] ;  [2]
  1. Shanghai Key Laboratory of Advanced High-temperature Materials and Precision Forming, Shanghai Jiao Tong University, No. 800, Dongchuan Road, Shanghai 200240 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22415182
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALUMINIUM; FCC LATTICES; INTERFACES; LAYERS; LIQUIDS; MELTING POINTS; MOLECULAR DYNAMICS METHOD; SPACE GROUPS; SUBSTRATES; TITANIUM; TRIGONAL LATTICES; X-RAY DIFFRACTION