# Dresden 2017 – wissenschaftliches Programm

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# MM: Fachverband Metall- und Materialphysik

## MM 62: Microstructure and Phase Transformations - nucleation kinetics and pressure effects

### MM 62.4: Vortrag

### Donnerstag, 23. März 2017, 12:30–12:45, IFW B

**High Pressure Structural Phase Transition in NdX (X=P, As, Sb): A Density Functional Theory Study** — •sanjay kumar singh^{1,2}, rishi singh^{2}, and ajay mittal^{3} — ^{1}Department of Physics, Computational Material Physics Group, Aryabhatta Group of Institutes, NH-71, Bajakhana Road, Barnala - 148101, Punjab; India — ^{2}Department of Physics, S. S. V. Degree College, Hapur, C. C. S. University, Meerut, India — ^{3}Department of Mathematics, Aryabhatta Group of Institutes, NH-71, Bajakhana Road, Barnala - 148101, Punjab; India

The structural and phase transition properties of NdX (X = P, As, Sb) under high pressure have been investigated using an ab-initio full potential linear augmented plane wave plus local orbitals approach within the framework of density functional theory as implanted in the WIEN2k package. In this approach the generalized gradient approximation is chosen for the exchange-correlation functional energy optimization for calculating the total energy. At ambient conditions NdX stabilize in NaCl (B1 phase) structure. Under compression, it undergoes first-order structural transition from Fm-3m to P4/mmm (body centre tetragonal) phase at 30.0, 24.06 and 15.1 GPa which is found to be in good agreement with the available experimental data 30.0, 24.2 and 15.0 GPa respectively. The structural properties viz., equilibrium lattice constants, bulk modulus and its pressure derivative and volume collapse are also calculated and compared with previous calculations and available experimental data.