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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/951

Title: A first-principles thermodynamic approach to ordering in Ni-Mo alloys
Authors: ARYA, A
BANERJEE, S
DAS, GP
DASGUPTA, INDRA
SAHA-DASGUPTA, T
MOOKERJEE, A
Keywords: order disorder transitions
thermodynamics
ground states
statistical mechanics
Issue Date: 2001
Publisher: Elsevier
Citation: Acta Materialia 49(17), 3575-3587
Abstract: 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) technique has been employed to extract the concentration dependent effective pair interactions. Further, the mean-field statistical mechanics based static concentration wave (SCW) model has been used to determine the free energies of these ordered phases as functions of temperature, composition and order parameter. This ASR-OP-SCW approach, applied to Ni-Mo alloy system, gives the correct ground state stability sequence as observed experimentally. Furthermore, it has been shown that such an approach can be used to study the complex transformation behavior involving several competing superstructures as well as competing first order and second order ordering processes.
URI: http://dx.doi.org/10.1016/S1359-6454(01)00235-X
http://hdl.handle.net/10054/951
http://dspace.library.iitb.ac.in/xmlui/handle/10054/951
ISSN: 1359-6454
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