Paper Title:
First-Principles Investigation of Laves Phases in Mg-Al-Ca System
  Abstract

Recent experiments and first-principles calculations in the literature revealed the existence of a C36 laves phase in the Al2Ca-Mg2Ca pseudo-binary system in addition to the C14-Mg2Ca and C15-Al2Ca laves phases. In the present work, special quasirandom structures (SQS) for all three laves phases were constructed. The structures possess local pair and multisite correlation functions that mimic those of the corresponding random structures. First-principles calculations were carried out based on the SQS developed to predict the enthalpy of formation in the Al2Ca-Mg2Ca pseudo-binary system. It was observed that the enthalpy of formation of C36 is very close to that of C14 at the Mg2Ca end and decreases with the addition of small amount of Al, while the enthalpy of formation of C14 increases with the addition of Al. It is thus energetically plausible that C36 is stable in the Al2C- Mg2Ca pseudo-binary system.

  Info
Periodical
Materials Science Forum (Volumes 488-489)
Edited by
W.Ke, E.H.Han, Y.F.Han, K.Kainer and A.A.Luo
Pages
169-176
DOI
10.4028/www.scientific.net/MSF.488-489.169
Citation
Y. Zhong, A. A. Luo, J. O. Sofo, Z. K. Liu, "First-Principles Investigation of Laves Phases in Mg-Al-Ca System", Materials Science Forum, Vols. 488-489, pp. 169-176, 2005
Online since
July 2005
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Keisuke Yamamoto, Yoshisato Kimura, Yoshinao Mishima
Abstract:Precipitation behavior of intermetallic phases in ferrite matrix is investigated by transmission electron microscopy (TEM) in...
845
Authors: Q. Yao, H. Xing, S. Liu, Jian Sun
Abstract:Site occupancies of ternary additions (Ti, V, and W) in the C15 ZrCr2 and NbCr2 Laves phases were predicted theoretically by...
1451
Authors: Tomoaki Sugiura, Shigehiro Ishikawa, Takashi Matsuo, Masao Takeyama
Abstract:The phase equilibria among α-Fe, γ-Fe and Fe2Ti phases in Fe-Ti-Ni ternary system at 1473 K and 1373 K with Ni (γ former element) addition...
435
Authors: Mojmír Šob, A. Kroupa, J. Pavlů, J. Vřeštál
Abstract:Ab initio electronic structure theory has achieved considerable reliability concerning predictions of physical and chemical properties and...
1
Authors: S. Tsutsumi, Hideki Hosoda, Tomonari Inamura, Kenji Wakashima
Abstract:Phase equilibrium and phase constitution of the Au-Cu-Ga-Mn quaternary system at 873 K was studied along the AuMn-Cu2MnGa (=CuMn0.5Ga0.5)...
574