16 citations · 33 across the 16 of their papers we have counts for
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Dislocation assisted coarsening of coherent precipitates: a phase field study
Arjun Varma R, Prita Pant, M P Gururajan
Coarsening of precipitates in coherent systems is influenced by the elastic fields of the precipitates and the interfacial curvature. It is also known that if precipitates are conn…
Theoretical issues in the accurate computation of the electron-phonon interaction contribution to the total energy
Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya +1
We report the computation of the Standard Hamiltonian of a coupled electron-phonon system by accurately computing the electron-phonon interaction (EPI) contribution to the total en…
Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs
Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya +1
Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) d…
Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
R. Arjun Varma, Shilpa Paul, Anup Itale +8
In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy diffe…
Dislocation assisted phase separation: a phase field study
Arjun Varma R, Prita Pant, M P Gururajan
Defects play a key role in deciding the mechanisms and kinetics of phase transformations. In this paper, we show how dislocations influence phase separation in alloys with miscibil…
Phase-field study of surface diffusion enhanced break-ups of nanowire junctions
Abhinav Roy, Arjun Varma R, M P Gururajan
Using a phase-field model which incorporates enhanced diffusion at the nanowire surfaces, we study the effect of different parameters on the stability of intersecting nanowires. Ou…
Stacking fault energy induced softening in the nucleation limited plasticity regime: a molecular dynamics study on Cu-Al alloys
G Kamalakshi, Prita Pant, M P Gururajan
In general, with the addition of solutes, the yield strength of alloys is expected to increase and this phenomenon is known as solid solution strengthening. However, reports on the…
Anisotropy in interface stress at the BCC-iron solid-melt interface: molecular dynamics and phase field crystal modelling
Sushil Kumar, Ming-Wei Liu, Kuo-An Wu +1
The interface stresses at of the solid-melt interface are, in general, anisotropic. The anisotropy in the interfacial stress can be evaluated using molecular dynamics (MD) and phas…
Finite temperature electronic structure of Diamond and Silicon
Vaishali Shah, Bhavik Sanghavi, Rahul Ramchandani +2
The electron-phonon interaction contribution to the electronic energies is included in density functional total energy calculations with ab initio pseudopotentials via the Allen fo…
Phase field modelling of precipitate morphologies in systems with tetragonal interfacial free energy anisotropy
Arijit Roy, M P Gururajan
A wide variety of morphologies arise due to the tetragonal anisotropy in interfacial free energy. In this paper, we report on a family of Extended Cahn-Hilliard (ECH) models for in…
Effect of stacking fault energy on nucleation limited plasticity in Cu-Al alloys
G. Kamalakshi, Prachi Limaye, M. P. Gururajan +1
We study the effect of Stacking Fault Energy (SFE) on the deformation behaviour of copper and copper-aluminium alloys using Molecular Dynamics (MD) simulation. We find that both yi…
Phase field modelling of interfacial anisotropy driven faceting of precipitates
Arijit Roy, E S Nani, Arka Lahiri +1
We use extended Cahn-Hilliard (ECH) equations to study faceted precipitate morphologies; specifically, we obtain four sided precipitates (in 2-D) and dodecahedron (in 3-D) in a sys…
Growth kinetics and morphological stability of precipitates in 3-D: a phase field study
Arijit Roy, Mogadalai P Gururajan
We have studied the growth kinetics of isolated precipitates growing from a supersaturated matrix in 3-dimensions (3-D) using phase field models; we assume isotropic interfacial en…
Finite temperature external potential in crystalline solids
T. R. S. Prasanna, M. P. Gururajan
Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Wa…
On the incorporation of cubic and hexagonal interfacial energy anisotropy in phase field models using higher order tensor terms
E. S. Nani, M. P. Gururajan
In this paper, we show how to incorporate cubic and hexagonal anisotropies in interfacial energies in phase field models; this incorporation is achieved by including upto sixth ran…
Effect of Epitaxial Strain on Phase Separation in Thin Films
Arka Lahiri, T. A. Abinandanan, M. P. Gururajan +1
We examine the role of an imposed epitaxial strain e in enhancing or depressing the spinodal instability of an alloy thin film. Since the alloy film starts with an imposed strain,…