DFT Analysis of Mechanical and Dynamic Properties of CuBe

Abstract

Highlights• CuBe intermetallic compound is a ductile and soft material.• The CuBe compound, which has a metallic property, is also compressible.• Debye temperature is useful for thermoelectric and heat resistant material applications.

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

“…However, the isostructural CuAl alloy possessed large negative frequencies around the M point of the Brillouin zone at 0 and 10 GPa. This observation agreed well with the detailed investigation of the dynamic stability of the B2 compounds [30]. Due to the formation enthalpy of the B2-type CuAl alloy at 0 GPa was significantly higher (about 0.1 eV/atom) than that of the I2/M-CuAl [58], one can conclude that the B2-type CuAl alloy is unstable at 0 GPa and a pressure-induced structural phase transition occurred in the range of 0-20 GPa for CuAl.…”

“…As shown in figure 11(a1), C 11 demonstrated a faster increase with increasing pressure compared to C 12 and C 44 in the CuBe alloy, indicating that C 11 has greater sensitivity to pressure. The difference in C 11 between this work and [30] could be attributed to the differences in calculation parameters. Further, with the pressure range from 0 to 100 GPa, values of C 11 consistently exceeded those of C 12 and C 44 , indicating that the CuBe alloy was relatively incompressible under uniaxial stress compared to shear stress.…”

“…As a result, Cu-Be alloys have been widely adopted as promising critical materials in applications such as engine and mechanical manufacturing, and electrical systems [16][17][18]. Despite extensive research on elemental Cu [19][20][21][22] and Be [23][24][25][26], few studies have assessed ordered binary Cu-Be alloys [15,[27][28][29][30] or focused on their high-pressure properties. Considering their practical importance and developed high-pressure experimental technology [31], investigations on Cu-Be system under pressure are essential to improve our understanding of their potential applications in extreme conditions.…”