Статья

Phase stability and alloy-related trends in Ti–Al–N, Zr–Al–N and Hf–Al–N systems from first principles

David HolecDepartment of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, AustriaR. RachbauerDepartment of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, AustriaLi ChenDepartment of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, AustriaLan WangDepartment of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, AustriaDoris LuefDepartment of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, AustriaP.H. MayrhoferDepartment of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Franz-Josef-Strasse 18, A-8700 Leoben, Austria

2011en

ABI

Аннотация

Transition metal aluminium nitride (TM-Al-N) thin films are valued for their excellent mechanical (e.g. hardness) as well as protective (e.g. oxidation resistance) properties. This paper addresses the structure and phase stability of group IVB TM-Al-N systems Ti(1-x)Al(x)N, Zr(1-x)Al(x)N, and Hf(1-x)Al(x)N. The predicted stability regions of the rock salt cubic structures are x ≤ 0.7, x ≤ 0.45, and x ≤ 0.45, respectively, while the wurtzite-type single phase field is obtained for x ≥ 0.7, x ≥ 0.68, and x ≥ 0.62 respectively. The predicted phase stability regions and the broad dual-phase transition regions in the case of Zr(1-x)Al(x)N and Hf(1-x)Al(x)N are validated by experiments. Furthermore, the phase transition from cubic to wurtzite with increasing Al content in the alloys is correlated with changes of electronic structure and bonding in the systems.

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Идентификаторы

DOI: 10.1016/j.surfcoat.2011.09.019

Цитирования и источники

Цитирований: 2Использованных источников: 0

Показатели — AkademScholar