Electronic and dynamical properties of NiAl studied from first principles

First-principles study of NiAl alloyed with Co

“…7 shows the effects of temperature and pressure on the thermal expansion coefficient (a). The thermal expansion coefficient of NiAl in this work is higher than experimental values [27] and agrees well with other calculation [28]. It can be seen that a decrease with pressure and increase with temperature.…”

Density functional study of vibrational, thermodynamic and elastic properties of ZrCo and ZrCoX3 (X=H, D and T) compounds

“…The lower limit and upper limit of Poisson's ratio m are given 0.25 and 0.5, respectively, for central forces in solids [61]. In solids, most of the measured values fall in the range of 0.28-0.42.…”

Structural, electronic, elastic and thermal properties of some transition metal CuX (X=Sc and Pd) intermetallics: A FP-LAPW study

“…In modern industry including the manufacturing demand, the hard materials play a leading role. They possess so many promising structural, electronic, elastic, thermal, and mechanical properties such as high tensile strength, good ductility, high corrosion resistance and thermal stability [1][2][3][4][5][6][7]. Copper and its alloys are most versatile and have uncountable applications such as copper wires are increasingly used in place of gold wires for making bounded interconnections in microelectronics for better electrical and mechanical properties and lower cost [8] while copper tin Cu-Sn anodes are used for rechargeable lithium batteries [9].…”