Mechanical properties study for new hypothetical crystalline phases of ReB2: A computational approach using density functional theory

New Zirconium Diboride Polymorphs—First-Principles Calculations

“…Such large differences in the values of the analysed properties may, however, come not only from differences in calculation methods but also from the possibility of the existence of other stable forms of ZrB , which may form nanocomposites of different polymorphs of ZrB . A similar conclusion about the possibility of the existence of other ZrB crystal types can be drawn on the basis of other studies on possible forms of transition metal diborides, for example, WB [ 20 , 21 ] or ReB [ 22 , 23 ]. For comparison, in Reference [ 21 ] the authors proposed six different phases of WB .…”

Ab initiostudy of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

“…As shown, our calculated A U of hP6-ReB 2 is 0.23, which is consistent with the theoretical assessment of 0.27 in ref. 39. Moreover, the results show that hR6-ReB 2 (A U $ 3.33) has the highest elastic anisotropy and hR3-ReB 2 (A U $ 0.20) possesses the lowest elastic anisotropy.…”

“…As shown, our calculated A 1 , A 2 , and A 3 of hP6-ReB 2 are 0.76, 0.76, and 1.00, respectively, which are in good agreement with the other theoretical values. 39 Moreover, the calculated A 1 and A 2 of hR6-ReB 2 deviate more signicantly from 1, indicating that it shows the highest shear anisotropy in the (100) and (010) planes. Further, it can be seen that the calculated A 3 of hP6-ReB 2 , hR3-ReB 2 , and hR6-ReB 2 is equal to 1, which means that these three ReB 2 structures are both shear isotropy in the (001) plane.…”

Electronic and Topological Analysis for New Phases of Chromium Nitride

“…Gaussian basis sets 86‐411d41G and 7‐311G were used for chromium and nitrogen, respectively. Gaussian basis sets have been used since they have been successfully applied to all‐electron calculations . Also all calculations were made simulating standard pressure and temperature conditions (299 K and 101 325 Pa), so every stability and electronic structure report is under these conditions.…”

“…Herwadkar and Lambrecht calculated it using the local spin‐density approximation corrected by Hubbard Coulomb terms for d electrons (LSDA + U ), and Botana et al using different potentials. In search of new structures, studies about hypothetical solid phases of many materials have been made . Concerning CrN crystal structures, Antonov and Iordanova found three new crystal structures described by the space groups P 4/ mmm , I 4/ mmm , and Pmnm using density functional theory (DFT) with the gradient generalized approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE), and Perdew and Wang (PW).…”