A first-principles thermodynamic approach to ordering in Ni-Mo alloys
نویسندگان
چکیده
منابع مشابه
A FIRST-PRINCIPLES THERMODYNAMIC APPROACH TO ORDERING IN Ni-Mo ALLOYS
There is a competition between several face centered cubic (FCC)-based ordered inter-metallic phases in Ni-Mo alloys containing 8-33 at% Mo. The transformation behavior of these alloys in terms of ordering instabilities has been studied. First-principles tight-binding-linear muffin-tin orbital (TB-LMTO) method coupled with augmented space recursion (ASR) in conjunction with orbital peeling (OP)...
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The phase equilibria and thermodynamic properties of the Ni–Mo system were analyzed by combining a first-principles approach and calculation of phase diagram (CALPHAD) technique. The first-principles calculation results indicate that Ni2Mo and Ni8Mo are stable in addition to Ni3Mo and Ni4Mo, and -NiMo is not stable at 0 K, both in contradiction to the existing phase relationships in the Ni–Mo s...
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The Ni–Mo alloy system is studied. In contrast to the existing Ni–Mo binary phase diagram that shows three stable compounds, b-Ni4Mo, c-Ni3Mo, and d-NiMo, it is determined that d-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni2Mo and Ni8Mo are stable at 0K. 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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ژورنال
عنوان ژورنال: Acta Materialia
سال: 2001
ISSN: 1359-6454
DOI: 10.1016/s1359-6454(01)00235-x