In this work, we use first-principles calculations to predict the structural electronic, elastic,
and thermal properties of TM 5 Si 3 C (TM= Ti, Cr, Y) carbides. The calculated formation …

In this paper we discuss the various models that have been used to predict whether a
material will tend to be ductile or brittle. The most widely used is the Pugh ratio, G/K, but we …

We report and discuss the results of a detailed first-principles calculations of the structural,
elastic, electronic, optical and thermoelectric properties of the new Zintl phase dibarium zinc …

During the current study, structural, electrical, elastic, and thermal properties of TM 5 Si 3 N
(TM= V, Nb, and Ta) Nowotny phase were researched using first-principles calculations. The …

First-principles calculations based on density functional theory (DFT) were employed to
explore the anisotropies in elastic and thermal properties of six Zr-Al-N ternary nitrides (Zr 2 …

First-principles calculations were used to estimate the anisotropic elastic and thermal
properties of Ti2lnX (X= C, N) and Zr2lnX (X= C, N) M2AX phases. The crystals' elastic …

Structural, elastic, and thermal properties of the hexagonal TM 5 Al 3 C (TM= Zr, Hf, and Ta)
carbides were investigated using first-principles calculations based on density functional …

The first-principles calculations were used to predict the anisotropic elasticity and thermal
properties of hexagonal (hP4-WB 3, hP8-WB 3 and hP16-WB 3) and trigonal (hR24-WB 3) …

In this paper, the elastic properties, Debye temperatures, thermal conductivities, and sound
velocities of MBN nitrides are explained systematically by considering the first-principles …

In order to obtain a better understanding of the phase stabilities and mechanical behaviors
of Cu 3 Sn compounds, we performed first-principles calculations to predict the structural …