Phase stability and physical properties ofTa5Si3compounds from first-principles calculations
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چکیده
منابع مشابه
Phase stability and mechanical properties of tungsten borides from first principles calculations.
The phase stability and mechanical properties of tungsten borides W(2)B, WB, WB(2), W(2)B(5) and WB(4) were extensively studied by first-principles calculations within density functional theory. The thermodynamic and mechanical stabilities were examined. Our calculations on the enthalpy-pressure relationship and convex hulls have demonstrated that at zero pressure, the experimentally observed W...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2009
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.80.104103