First-principles investigation of structural and electronic properties of MgCu2 Laves phase under pressure

Mechanical, electronic and thermodynamic properties of C14-type AMg2 (A=Ca, Sr and Ba) compounds from first principles calculations

“…Note the present results are in acceptable agreement with the experimental measurements [12,34,35]. One can find that the values of elastic moduli from VRH approximations decrease when A elements change from Ca to Ba, which can be [39].…”

“…Then considerable efforts have been devoted to uncovering the physical and chemical properties of these intermediate phases with close-packed Laves phase structures [9][10][11]. Laves phases of AB 2 represent closepacked arrangements of differently sized spheres, which have the face centered cubic C15 (MgCu 2 ), hexagonal C14 (MgZn 2 ) and double-hexagonal C36 (MgNi 2 ) [12]. Refer to the information of crystallography, AMg 2 (A = Ca, Sr and Ba) belongs to an isostructure of C14-type MgZn 2 (space group P6 3 /mmc) with four formula units in one unit cell (Z = 4).…”

The Structural, Elastic, Electronic and Optical Properties of Cubic Perovskite SrVO<sub>3</sub> Compound: An Ab Initio Study

“…The Cauchy pressure is defined as C 12 -C 44 , which could be used to describe the angular character of atomic bonding in metals and compounds [14]. The negative value of Cauchy pressure indicates that the material is nonmetallic with directional bonding and if Cauchy pressure is positive, then the material is expected to be metallic [15]. From Table 2, it is evident that the value of the Cauchy pressure of SrVO 3 at an ambient condition is negative indicates the nonmetallic behavior of this compound.…”

Heterogeneous nucleation at inoculant particles in a glass forming alloy: An ab initio molecular dynamics investigation of interfacial properties and local chemical bonding

“…5) shows a peak-to-peak correspondence in Mg 3s and Cu 4s as well as Mg 3p and Cu 3p states. These weakly hybridized s and p orbitals may also create metallic bonding [40][41][42].…”