activity
20142026
most citedDFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations

195 citations · 510 across the 18 of their papers we have counts for

collaborators

19 papers

cond-mat.mtrl-sci2026

Numerical modeling of microstructure evolution in nanocrystalline alloys - grain boundary segregation, solute drag and mechanics

Prakarsh Pandey, Shiva Rudraraju

Nanocrystalline (NC) alloys hold much promise as structural alloys due to their superior mechanical properties over traditional coarser grained microcrystalline alloys. Strength of…

q-bio.QM2025

Mechano-chemical modeling of glia initiated secondary injury of neurons under mechanical load

Debabrata Auddya, Shiva Rudraraju

Traumatic Brain Injury (TBI) results from an impact or concussion to the head with the injury being specifically characterized through pathological degradation at various biologica…

q-bio.NC2024

Electro-diffusive modeling and the role of spine geometry on action potential propagation in neurons

Rahul Gulati, Shiva Rudraraju

Electrical signaling in the brain plays a vital role to our existence but at the same time, the fundamental mechanism of this propagation is undeciphered. Notable advancements have…

math.NA2022★ 3 cited

A numerical investigation of dimensionless numbers characterizing meltpool morphology of the laser powder bed fusion process

Kunal Bhagat, Shiva Rudraraju

Microstructure evolution in metal additive manufacturing (AM) is a complex multi-physics and multi-scale problem. Understanding the impact of AM process conditions on the microstru…

q-bio.QM2022★ 7 cited

Spatio-temporal modeling of saltatory conduction in neurons using Poisson-Nernst-Planck treatment and estimation of conduction velocity

Rahul Gulati, Shiva Rudraraju

Action potential propagation along the axons and across the dendrites is the foundation of the electrical activity observed in the brain and the rest of the central nervous system.…

math.NA2022★ 2 cited

Modeling of dendritic solidification and numerical analysis of the phase-field approach to model complex morphologies in alloys

Kunal Bhagat, Shiva Rudraraju

Dendrites are one of the most widely observed patterns in nature and occur across a wide spectrum of physical phenomena. In solidification and growth patterns in metals and crystal…

q-bio.QM2021★ 16 cited

Biomembranes undergo complex, non-axisymmetric deformations governed by Kirchhoff-Love kinematics and revealed by a three dimensional computational framework

Debabrata Auddya, Xiaoxuan Zhang, Rahul Gulati +4

Biomembranes play a central role in various phenomena like locomotion of cells, cell-cell interactions, packaging of nutrients, and in maintaining organelle morphology and function…

physics.bio-ph2019★ 36 cited

A mechanical model reveals that non-axisymmetric buckling lowers the energy barrier associated with membrane neck constriction

Ritvik Vasan, Shiva Rudraraju, Matthew Akamatsu +2

Membrane neck formation is essential for scission, which, as recent experiments on tubules have demonstrated, can be location dependent. The diversity of biological machinery that…

physics.comp-ph2019★ 195 cited

DFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations

Phani Motamarri, Sambit Das, Shiva Rudraraju +3

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching electrons) using Kohn-Sham den…

q-bio.QM2019★ 18 cited

A computational framework for the morpho-elastic development of molluskan shells by surface and volume growth

Shiva Rudraraju, Derek E. Moulton, Régis Chirat +2

Mollusk shells are an ideal model system for understanding the morpho-elastic basis of morphological evolution of invertebrates' exoskeletons. During the formation of the shell, th…

math.NA2017★ 2 cited

A numerical study of branching and stability of solutions to three-dimensional martensitic phase transformations using gradient-regularized, non-convex, finite strain elasticity

Koki Sagiyama, Shiva Rudraraju, Krishna Garikipati

In the setting of continuum elasticity, phase transformations involving martensitic variants are modeled by a free energy density function that is non-convex in strain space. Here,…

cond-mat.mtrl-sci2016

Multi-physics simulations of lithiation-induced stress in LiTiO electrode particles

Tonghu Jiang, Shiva Rudraraju, Anindya Roy +3

Cubic spinel LiTiO is a promising electrode material as it exhibits a high lithium diffusivity and undergoes minimal changes in lattice parameters during lithia…

cond-mat.mtrl-sci2016

A comparison of Redlich-Kister polynomial and cubic spline representations of the chemical potential in phase field computations

Gregory H. Teichert, N. S. Harsha Gunda, Shiva Rudraraju +4

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport,…

cond-mat.soft2016★ 9 cited

A variational treatment of material configurations with application to interface motion and microstructural evolution

Gregory H. Teichert, Shiva Rudraraju, Krishna Garikipati

We present a unified variational treatment of evolving configurations in crystalline solids with microstructure. The crux of our treatment lies in the introduction of a vector conf…

cond-mat.mtrl-sci2015★ 20 cited

A three dimensional field formulation, and isogeometric solutions to point and line defects using Toupin's theory of gradient elasticity at finite strains

Zhenlin Wang, Shiva Rudraraju, Krishna Garikipati

We present a field formulation for defects that draws from the classical representation of the cores as force dipoles. We write these dipoles as singular distributions. Exploiting…

physics.chem-ph2015★ 65 cited

Mechano-chemical spinodal decomposition: A phenomenological theory of phase transformations in multi-component, crystalline solids

Shiva Rudraraju, Anton Van der Ven, Krishna Garikipati

We present a phenomenological treatment of diffusion-driven martensitic phase transformations in multi-component crystalline solids that arise from non-convex free energies in mech…

physics.comp-ph2015★ 15 cited

Unconditionally stable, second-order accurate schemes for solid state phase transformations driven by mechano-chemical spinodal decomposition

Koki Sagiyama, Shiva Rudraraju, Krishna Garikipati

We consider solid state phase transformations that are caused by free energy densities with domains of non-convexity in strain-composition space; we refer to the non-convex domains…

q-bio.TO2014★ 42 cited

Elastic free energy drives the shape of prevascular solid tumors

Kristen L. Mills, Ralf Kemkemer, Shiva Rudraraju +1

It is well established that the mechanical environment influences cell functions in health and disease. Here, we address how the mechanical environment influences tumor growth, in…

math-ph2014★ 80 cited

Three-dimensional iso-geometric solutions to general boundary value problems of Toupin's gradient elasticity theory at finite strains

Shiva Rudraraju, Anton van der Ven, Krishna Garikipati

We present, to the best of our knowledge, the first complete three-dimensional numerical solutions to a broad range of boundary value problems for a general theory of finite strain…