Structural, elastic, electronic properties and heats of formation of Ca–Zn intermetallics from first principles calculations

Structural, elastic and electronic properties, as well as heats of formation, of seven Ca–Zn intermetallic compounds have been studied by using first principles methods. It was found that with increasing Zn concentration, the bulk moduli and shear moduli of Ca–Zn intermetallic compounds increase monotonically. Our results also indicate that Ca3Zn, Ca5Zn3, and CaZn are ductile, while CaZn2, CaZn5, CaZn11, and CaZn13 are brittle. Furthermore, calculations of the electronic properties and heats of formation indicate that seven Ca–Zn intermetallic compounds, considered in this work, are all conductors and thermodynamically stable.

Graphical abstractCalculated heats of formation compared to experimental and theoretical data for Ca–Zn system intermetallic compounds.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Ca–Zn system intermetallic compounds have been studied. ► Ca–Zn intermetallic compounds are all conductors. ► Ca–Zn intermetallic compounds are all stable.