Zobrazeno 1 - 10
of 221
pro vyhledávání: '"S.H. Naqib"'
Publikováno v:
Heliyon, Vol 10, Iss 13, Pp e33613- (2024)
We thoroughly investigated the structural, mechanical, electronic, vibrational, optical, thermodynamic, and a number of thermophysical properties of W2N3 compound through first-principles calculations using the DFT based formalism. The calculated str
Externí odkaz:
https://doaj.org/article/d8a837259c2247c987b2329741c9e919
Publikováno v:
Results in Materials, Vol 22, Iss , Pp 100568- (2024)
Here we report the structural, elastic, bonding, thermo-mechanical, optoelectronic and superconducting state properties of recently discovered XIr3 (X = La, Th) superconductors utilizing the density functional theory (DFT) using two different exchang
Externí odkaz:
https://doaj.org/article/6add0591afb7478aac5aa99b07c5d981
Publikováno v:
Physics Open, Vol 19, Iss , Pp 100217- (2024)
In this study, an attempt has been made to explore the physical characteristics of Sc2Al2C3, including a first-time investigation of elastic anisotropy, thermodynamic, and optical properties. The physical properties of other Sc-Al-C systems have also
Externí odkaz:
https://doaj.org/article/bccdfdc6e258480793039b9a33a307b7
Publikováno v:
Results in Physics, Vol 58, Iss , Pp 107498- (2024)
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, thermophysical and superconducting properties of cubic KB2H8 have been studied within the unifor
Externí odkaz:
https://doaj.org/article/5057fc1191104680b7766826818a859e
Publikováno v:
Results in Materials, Vol 21, Iss , Pp 100518- (2024)
We have looked into the structural, mechanical, optoelectronic, superconducting state and thermophysical aspects of intermetallic compound Zr3Ir using the density functional theory (DFT). Many of the physical properties, including detailed direction
Externí odkaz:
https://doaj.org/article/b8520c61f6554836bf645b5fe48cc597
Publikováno v:
Results in Materials, Vol 21, Iss , Pp 100500- (2024)
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural, elastic, mech
Externí odkaz:
https://doaj.org/article/6b88fe13e02640a69a31e930470d7680
Publikováno v:
Journal of Materials Research and Technology, Vol 24, Iss , Pp 7795-7815 (2023)
This study explored the physical properties of MAX phase borides, M2GaB (M = Sc, V, Nb, Ta), aided by the density functional theory (DFT) for the first time. The optimized lattice constants were obtained by minimizing the total energy. We checked the
Externí odkaz:
https://doaj.org/article/7ef1e72653e34fd9951e06832cd1965a
Publikováno v:
Journal of Materials Research and Technology, Vol 24, Iss , Pp 4808-4832 (2023)
Binary metallic carbides belong to technologically prominent class of compounds. Present work theoretically explores the structural, mechanical, optoelectronic, and some thermal properties of XC (X = Nb, Ta, Ti) compounds using the density functional
Externí odkaz:
https://doaj.org/article/104e01a031a042a58779879e55630d3b
Publikováno v:
Results in Physics, Vol 52, Iss , Pp 106921- (2023)
In recent times transition metal ternary borides with layered structure have attracted much attention of the materials science community. In this study, we have used density functional theory (DFT) based first-principles investigation of the physical
Externí odkaz:
https://doaj.org/article/8dac65cb4f5447fb8f74187b7f259d1b
Autor:
S. Islam, M.R. Rana, K. Hoque, G.G. Biswas, M.E. Hossain, M.M. Hossain, M.M. Uddin, S.H. Naqib, M.A. Ali
Publikováno v:
Results in Materials, Vol 19, Iss , Pp 100438- (2023)
The M2GaB (M = Ti, Zr, Mo, Hf) MAX phase borides were investigated in the present study. We have calculated the fracture toughness, brittleness index, acoustic behavior, Mulliken bond-overlap population, theoretical Vickers hardness, f-index, phonon,
Externí odkaz:
https://doaj.org/article/2fd125179ec145e3b3822ad3ae48b33e