arXiv subjects

S. G. Srinivasan

Publications and source records attributed to S. G. Srinivasan.

5 recordsLinked to original sources

arXiv2007

Structural, elastic and electronic properties of Fe3C from first-principles

Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic constants were obtained by computing total energies or stresses as a function of applied strain. Furthermore, six of them were determined from the initial slopes of the calculated longitudinal and transverse acoustic phonon branches along the [100], [010] and [001] directions. The three methods agree well with each other, the calculated polycrystalline elastic moduli are also in good overall agreement with experiments. Our calculations indicate that Fe3C is mechanically stable. The experimentally observed high elastic anisotropy of Fe3C is also confirmed by our study. Based on electronic density of states and charge density distribution, the chemical bonding in Fe3C was analyzed and was found to exhibit a complex mixture of metallic, covalent, and ionic characters.

cond-mat.mtrl-sci↗

arXiv2003

Impurities block the alpha to omega martensitic transformation in titanium

The onset and kinetics of martensitic transformations are controlled by impurities trapped during the transformation. For the alpha to omega transformation in Ti, ab initio methods yield the changes in both the relative stability of and energy barrier between the phases. Using the recently discovered transformation pathway, we study interstitial O, N, C; substitutional Al and V; and Ti interstitials and vacancies. The resulting microscopic picture explains the observations, specifically the suppression of the transformation in A-70 and Ti-6Al-4V titanium alloys.

cond-mat.mtrl-sci↗

arXiv2003

Non-clasical Nucleation in Supercooled Nickel

The dynamics of homogeneous nucleation and growth of crystalline nickel from the super-cooled melt is examined during rapid quenching using molecular dynamics and a modified embedded atom method potential. The character of the critical nuclei of the crystallization transition is examined using common neighbor analysis and visualization. At nucleation the saddle point droplet consists of randomly stacked planar structures with an in plane triangular order. These results are consistent with previous theoretical results that predict that the nucleation process in some metals is non-classical due to the presence of long-range forces and a spinodal.

cond-mat.mtrl-sci↗

arXiv2003

A New Mechanism for the Alpha to Omega Martensitic Transformation in Pure Titanium

We propose a new direct mechanism for the pressure driven alpha to omega martensitic transformation in pure titanium. A systematic algorithm enumerates all possible mechanisms whose energy barriers are evaluated. A new, homogeneous mechanism emerges with a barrier at least four times lower than other mechanisms. This mechanism remains favorable in a simple nucleation model.

cond-mat.mtrl-sci↗

arXiv2002

Mechanism for BCC to HCP Transformation: Generalization of the Burgers Model

Many structural transformations involve a group-nonsubgroup relationship between the initial and transformed phases, and hence are beyond the purview of conventional Landau theory. We utilize a systematic and robust methodology to describe such reconstructive martensitic transformations by coupling group-theoretical arguments to first-principles calculations. In this context we (i) use a symmetry-based algorithm to enumerate transformation paths, (ii) evaluate the energy barriers along these transformation paths using all-electron first principles calculations, (iii) deduce the full set of primary and secondary order parameters for each path to establish the appropriate Ginzburg-Landau free-energy functionals, and (iv) for each path, identify special points of the primary order parameter, as a function of local distortions, corresponding to the end product phase. We apply this method to the study of a pressure driven body-centered cubic (bcc) to hexagonal close-packed (hcp) transformation in titanium. We find a generalization of the Burgers mechanism, and also find that there is no energy barrier to this transformation. In fact, surprisingly, we also find a region of volumes in which the intermediate path becomes more stable than either of the end-points (bcc or hcp). We therefore predict a new orthorhombic phase for Ti between 51 and 62 GPa.

cond-mat.mtrl-sci↗