Bushra Fatima

Effect of Si doping on ductility of RuAl intermetallics: A first principle study

Based on density functional full potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural, electronic and elastic properties of RuAlxSi1−x with Si concentration varying between 0.0 and 1.0. The exchange and correlation potential is treated by the generalized gradient approximation. The values of elastic moduli at ambient pressure are also reported. The ductility of these compounds has been analyzed using Pugh rule and Cauchys pressure. From this study we found that RuAl is brittle while all its Si doped alloys are ductile and RuAl0.75Si0.25 is found to be the most ductile. The band structure of RuAl and its alloys are also reported.

Structural, Electronic and Elastic Properties of Palladium Nitride

A systematic theoretical study of 4d transition metal nitride, PdN has been carried out using ab initio full potential LAPW method (FP-LAPW) within the generalized gradient approximation (GGA). PdN crystallizes in zinc-blende structure, which is found to be most stable one. We have calculated the ground state properties in terms of lattice constant (a0), Bulk modulus (B0) and its Pressure derivative (B0). The electronic properties such as band structure and density of states reveal that PdN is metallic in nature with large overlap of Pd-d electron at Fermi level. The elastic constant are in good agreement with previous theoretical results for zinc-blende structure.

Structural electronic and phonon properties of some transition metal aluminides

The structural and electronic properties of some Transition metal Aluminides (TMAl) namely ruthenium aluminide (RuAl), nickel aluminide (NiAl) and cobalt aluminide (CoAl) have been studied using plane wave pseudopotential method (PWSCF) within the local density approximation (LDA). The three TMAls crystallizes in the CsCl-type structure (B2 phase). From the analysis of band structure and density of state, we found that these TMAls are metallic in nature. The vibrational properties in terms of phonon dispersion curves and density of state have also been reported for RuAl using density functional perturbation theory (DFPT).

Structural and Electronic Properties of ScPt3 and YPt3 Intermetallic Compounds

The bonding nature as well as structural and electronic properties of cubic XPt3 (X=Sc and Y) intermetallic compounds, which crystallize in AuCu3-type structure have been investigated using a full-potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The equilibrium lattice parameters (a0), bulk modulus (B), pressure derivative of bulk modulus (B’) have been obtained using optimization method. Electronic properties of these compounds have been analyzed from band structure and Fermi surfaces.

Ab-initio study of B2-type technetium AB (A=Tc, B=Nb and Ta) intermetallic compounds

The structural, electronic and elastic properties of AB type (A = Tc, B = Nb and Ta) technetium intermetallic compounds are studied using full potential linearized plane wave (FP-LAPW) method within generalized gradient approximation (GGA). The calculated lattice parameters agree well with the experimental results. The elastic constants obey the stability criteria for cubic system. Ductility for these compounds has been analyzed using the Pugh’s rule and Cauchy’s pressure and found that all the compounds are ductile in nature. Bonding nature is discussed in terms of Fermi surface and band structures.

Electronic structure, elasticity, bonding features and mechanical behaviour of zinc intermetallics: A DFT study

The structural stability, electronic structure, elastic and mechanical properties of TiZn and ZrZn intermetallics have been studied using ab-initio full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation for exchange and correlation potentials. The various structural parameters, such as lattice constant (a0), bulk modulus (B), and its pressure derivative (B’) are analysed and compared. The investigation of elastic constants affirm that both TiZn and ZrZn are elastically stable in CsCl (B2 phase) structure. The electronic structures have been analysed quantitatively from the band structure which reveals the metallic nature of these compounds. To better illustrate the nature of bonding and charge transfer, we have also studied the Fermi surfaces. The three well known criterion of ductility namely Pugh’s rule, Cauchy’s pressure and Frantsevich rule elucidate the ductile nature of these compounds.

Structural, electronic and elastic properties of REIr2 (RE=La and Ce) Laves phase compounds

REIr2 (RE = La and Ce) Laves phase intermetallic compounds were investigated with respect to their structural, electronic and elastic properties using full potential linearized augmented plane wave (FP-LAPW) method within generalized gradient approximation (GGA) as implemented in WIEN2k code. The ground state properties such as lattice constants (a0), bulk modulus (B), pressure derivative of bulk modulus (Bꞌ) and density of state at Fermi level N(EF) have been obtained by optimization method. The electronic structure (BS, TDOS and PDOS) reveals that these Laves phase compounds are metallic in nature. The calculated elastic constants indicate that these compounds are mechanically stable at ambient pressure and found to be ductile in nature.

First principles study on structural, electronic, elastic and thermal properties of equiatomic CoTi and CoZr

We have investigated the structural, electronic, elastic and thermal properties of CoTi and CoZr using ab-initio full potential linearized plane wave method (FP-LAPW) method within generalized gradient approximation (GGA). The calculated the ground state and electronic properties such as lattice constant (a0), bulk modulus (B0), its pressure derivative (B0’) and density of states at Fermi level N (EF) which are in good agreement with other experimental and theoretical results. The elastic constants (C11, C12 and C44) are also calculated for these compounds. Ductility has been analyzed by Pugh’s rule (B/GH) ratio and Cauchy’s pressure (C12−C44). To the best of our knowledge, the elastic and thermal properties of CoZr are calculated first time.

First principles study on structural, electronic, elastic and mechanical properties of RuAl1−xGex alloys using special quasirandom structure

We developed the special quasirandom structure to study the structural, electronic, elastic and mechanical properties of RuAl1−xGex for different composition (x= 0.25, 0.50, 0.75 and 1) using Density Functional (FP-LAPW) method. The exchange and correlation potential is treated by the generalized gradient approximation. The values of elastic constant at ambient pressure are also reported. The ductility of these compounds has been analyzed using Pugh rule and Cauchy’s pressure. From this study we found that RuAl is brittle while all its Ge doped alloys are ductile and RuAl0.25Ge0.75 is found to be the most ductile. The band structure of RuAl and its alloys are also reported.