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Title: Structural, thermodynamic, mechanical, and magnetic properties of FeW system

The Fe-W system is systematically investigated through a combined use of first-principles calculation, cluster expansion, special quasirandom structures, and experiments. It is revealed that the ferromagnetic state of BCC Fe-W solid solution has lower heat of formation than its nonmagnetic state within the entire composition range, and intermetallic λ-Fe{sub 2}W and μ-Fe{sub 7}W{sub 6} phases are energetically favorable with negative heats of formation. Calculations also show that the Fe-W solid solution has much lower coefficient of thermal expansion than its mechanical mixture, and that the descending sequence of temperature-dependent elastic moduli of each Fe-W solid solution is E > G > B. Moreover, magnetic state should have an important effect on mechanical properties of Fe-W phases, and electronic structures can provide a deeper understanding of various properties of Fe-W. The derived results agree well with experimental observations, and can clarify two experimental controversies regarding structural stability and magnetic property of Fe-W phases in the literature.
Authors:
; ; ;  [1]
  1. State Key Laboratory of Powder Metallurgy, Central South University, Changsha, Hunan 410083 (China)
Publication Date:
OSTI Identifier:
22314398
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BCC LATTICES; CLUSTER EXPANSION; ELECTRONIC STRUCTURE; FORMATION HEAT; MAGNETIC PROPERTIES; MECHANICAL PROPERTIES; SOLID SOLUTIONS; STABILITY; TEMPERATURE DEPENDENCE; THERMAL EXPANSION