Unified cluster expansion method applied to the configurational thermodynamics of cubic Ti1-xAlxN

被引：38

作者：

Alling, B. ^{[1
]}

Ruban, A. V. ^{[2
]}

Karimi, A. ^{[3
]}

Hultman, L. ^{[1
]}

Abrikosov, I. A. ^{[1
]}

机构：

[1] Linkoping Univ, Dept Phys Chem & Biol IFM, SE-58183 Linkoping, Sweden

[2] Royal Inst Technol KTH, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[3] Ecole Polytech Fed Lausanne, Inst Condensed Matter Phys IPMC, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2011年 / 83卷 / 10期

基金：

瑞典研究理事会;

关键词：

AUGMENTED-WAVE METHOD; MECHANICAL-PROPERTIES; THIN-FILMS; ALLOYS; TI; ALUMINUM; COATINGS; TITANIUM; SYSTEMS;

D O I：

10.1103/PhysRevB.83.104203

中图分类号：

T [工业技术];

学科分类号：

120111 [工业工程];

摘要：

We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interactions. By separate expansions of the chemical fixed lattice, and local lattice relaxation terms of the ordering energies, we demonstrate how the screened generalized perturbation method can be fruitfully combined with a concentration-dependent Connolly-Williams cluster expansion method. Utilizing the obtained Hamiltonian in Monte Carlo simulations we access the free energy of Ti1-xAlxN alloys and construct the isostructural phase diagram. The results show striking similarities with the previously obtained mean-field results: The metastable c-TiAlN is subject to coherent spinodal decomposition over a larger part of the concentration range, e.g., from x >= 0.33 at 2000 K.

引用

页数：8

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