The effect of B on solid solution structure and preferred orientation of vapor-deposited Al-B thin film: A first-principles study

• Published in: Computational materials science 2018-02, Vol.142, p.325-331
• Main Authors: Sun, Shiyang, Shang, Hailong, Ma, Bingyang, Chen, Fan, Li, Geyang
• Format: Article
• Language: English
• Subjects: Al-B thin film; First-principles; Preferred orientation; Supersaturated solid solution
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2017.10.027

[Display omitted] •The B atom is at octahedral-interstitial location in Al lattice.•The introduction of B highlights the Al (1 1 1) preferred orientation, and improved lattice integrity.•The high activation energy of B led to trap in Al lattice to form supersaturated solid solution. The first-principles calculations were conducted to investigate kinetic behavior of B atom at the surface of Al alloy. The cohesive energies of Al-B solid solution was calculated and the migration behaviors of Al atom surrounding with B atom and no B atom on the Al (1 0 0) and (1 1 1) surfaces were compared to investigate the structure of supersaturated Al-B solid solution and the effect of B on preferred orientation of the Al-B films. Furthermore, the local lattice distortions and elastic modulus were determined to estimate solid solubility and performance. The results indicate that the B atom was trapped in Al lattice by dynamics to form octahedral-interstitial solid solution. And the introduction of B atom led to the enhancement of Al lattice integrity, and tend to (1 1 1) preferred orientation.