This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.
ABSTRACT
Metal (II) complexes of Co, Ni, Cu and Zn with cefdinir C14H13N5O5S2 derivative (L) were synthesized and identification by elemental analysis CHNS Uv-Vis, FTIR, TGA, metal analysis AA, magnetic susceptibility and conduct metric measurement. by analysis the ligand behaves as a bidentate. For the cobalt complex, Tetrahedral geometry shape was suggested, while other complexes that have nickel, copper and zinc ions were proposed as octahedral geometry shape. The experimental method was studied for prevention of corrosion carbon steel in 3.5% NaCl by using a novel Cefdinir derivations drugs. The results showed that metal complex was a strong corro
... Show MoreThe new ligand [N1,N4-bis((1H-benzo[d]Glyoxalin-2-yl)carbamothioyl)Butanedi amide] (NCB) derived from Butanedioyl diisothiocyanate with 2-aminobenz imidazole was used to prepare a chain of new metal complexes of Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Pd(II), Ag(I), Cd(II) by general formula [M(NCB)]Xn ,Where M= Cr(III), n=3, X=Cl; Mn(II), Co(II), Ni(II), Cu(II), Pd(II), Cd(II) ,n=2 , X=Cl; Ag(I), n=1, X=NO3. Characterized compounds on the basis of 1H, 13CNMR (for (NCB), FT-IR and U.V spectrum, melting point, molar conduct, %C, %H, %N and %S, the percentage of the metal in complexes %M, Magnetic susceptibility, thermal studies (TGA),while its corrosion inhibition for mild steel in Ca(OH)2 solution is studied by weight loss. These measureme
... Show MoreABSTRACT Porous silicon has been produced in this work by photochemical etching process (PC). The irradiation has been achieved using ordinary light source (150250 W) power and (875 nm) wavelength. The influence of various irradiation times and HF concentration on porosity of PSi material was investigated by depending on gravimetric measurements. The I-V and C-V characteristics for CdS/PSi structure have been investigated in this work too.
Many designs have been suggested for unipolar magnetic lenses based on changing the width of the inner bore and fixing the other geometrical parameters of the lens to improve the performance of unipolar magnetic lenses. The investigation of a study of each design included the calculation of its axial magnetic field the magnetization of the lens in addition to the magnetic flux density using the Finite Element Method (FEM) the Magnetic Electron Lenses Operation (MELOP) program version 1 at three different values of current density (6,4,2 A/mm2). As a result, the clearest values and behaviors were obtained at current density (2 A/mm2). it was found that the best magnetizing properties, the high
... Show MoreNumber of new polyester and polyamide are prepared as derivatives from 5,5`-(1,4-phenylene)-bis-(1,3,4-thiadiazole-2-amine) [C1], three series of heterocyclic compounds were synthesized.The first series includes the Schiff base [C2] prepared from the reaction between compound [C1] with p-hydroxy benzaldehyde in presence of acetic acid and absolute ethanol , then these derivatives have reaction with maleic anhydride , phthalic anhydride and sodium azide, respectively to obtain the compounds [C3-5] contaning (oxazepine and tetrazole) rings.The third series of compounds [C1-5] has transformed to their polymers [C6-15] by reaction with adipoyl chloride and glutroyl chloride , respectively. The reaction was followed by T.L.C and ident
... Show MoreDetermination of the proportion of selected metal elements (Fe, Mn, Co, Cu, Cr, Ni, Mo, Pb, Cd ) using a flame absorption spectroscopy device and the spectroscopy of Graphite furnace, and Phenols so as Free Radical (NO3-, NO2-) using ultraviolet spectroscopy device in the industrial wastewater of Al-Dura (A) and AlNajaf (B) refinery before and after entering the treatment units, taking into consideration the sampling time Varying (more than separated) and setting the temperature during the drawing of the model and conducting a statistical study of the results reached