First-principles calculations and thermodynamic modeling of the Al-Pt binary system

被引：43
|
作者：
Kim, D. E. [1 ]
Manga, V. R. [1 ]
Prins, S. N. [2 ]
Liu, Z. -K. [1 ]
机构：
[1] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA
[2] NMISA, ZA-0040 Lynnwood Ridge, South Africa
来源：
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY | 2011年 / 35卷 / 01期
基金：
美国国家科学基金会;
关键词：
CALPHAD; First-principles calculations; Al-Pt system; Thermodynamic modeling; TOTAL-ENERGY CALCULATIONS; THERMAL BARRIER COATINGS; NI-AL; OXIDATION BEHAVIOR; CRYSTAL-STRUCTURE; PHASES; PLATINUM; ALLOYS; ALUMINUM; METALS;
D O I：
10.1016/j.calphad.2010.10.008
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Thermodynamic description of the Al-Pt binary system is modeled by combining first-principles calculations with the CALPHAD method. The four-sublattice and two-sublattice compound energy formalisms are used to model the ordered L1(2) and B2 phases, respectively. The modeling includes the solution phases and the stoichiometric Al21Pt5, Al21Pt8, Al2Pt, Al3Pt2, AlPt, Al3Pt5 and AlPt2 intermetallic phases. The enthalpy of formation for the stoichiometric compounds and end-members of ordered L1(2) and B2 phases are calculated from first-principles study. In addition the enthalpies of mixing for the disordered fcc and bcc phases and the ordered L1(2) and B2 phases are calculated from first-principles study of special quasirandom structures. The obtained phase equilibria and thermodynamic properties are in good agreement with the experimental data in the literature as well as the first-principles calculations from the present work. (C) 2010 Elsevier Ltd. All rights reserved.
引用
收藏
页码：20 / 29
页数：10
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