Unexpected Ground-State Structure and Mechanical Properties of Ir2Zr Intermetallic Compound
نویسندگان
چکیده
منابع مشابه
Unexpected Ground-State Structure and Mechanical Properties of Ir2Zr Intermetallic Compound
Using an unbiased structure searching method, a new orthorhombic Cmmm structure consisting of ZrIr12 polyhedron building blocks is predicted to be the thermodynamic ground-state of stoichiometric intermetallic Ir₂Zr in Ir-Zr systems. The formation enthalpy of the Cmmm structure is considerably lower than that of the previously synthesized Cu₂Mg-type phase, by ~107 meV/atom, as demonstrated by t...
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ژورنال
عنوان ژورنال: Materials
سال: 2018
ISSN: 1996-1944
DOI: 10.3390/ma11010103