Sarath MenonMax Planck Institute for Iron Research GmbH | MPIE · Department of Computational Materials Design
Sarath Menon
Doctor of Engineering
About
9
Publications
1,078
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
123
Citations
Citations since 2017
Introduction
Skills and Expertise
Publications
Publications (9)
The atomic cluster expansion (ACE) provides a general, local, and complete representation of atomic energies. Here we present an efficient framework for parametrization of ACE models for elements, alloys, and molecules. To this end, we first introduce general requirements for a physically meaningful description of the atomic interaction, in additio...
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating the free energy of solid and liquid phases at a given temperature and reversible scaling for computing free en...
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating the free energy of solid and liquid phases at a given temperature and reversible scaling for computing free en...
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use in large-scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and...
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code \verb+PACE+ that is suitable for use in large scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energ...
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational order in the supercooled liquid followed by the emergence of the crystalline bulk phase within the center of th...
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational order in the supercooled liquid followed by the nucleation of the crystalline bulk phase within the center of t...
Projects
Projects (3)
The goal of the project is to develop automated workflows which can be used to calculate phase diagrams using interatomic potentials.
Calphy, a python library and command line application has been developed. Currently Calphy is capable of automated calculation of free energies.
For more details:
Documentation: https://calphy.org
Repository: https://github.com/ICAMS/calphy
Nucleation during solidification is an elusive process, often difficult both experimentally and through theoretical studies. The aim of this project is to understand the mechanism of nucleation in bcc metals, and hence provide information on controlling the process.
pyscal is a python module for the calculation of local atomic structural environments including Steinhardt's bond orientational order parameters during post-processing of atomistic simulation data. The core functionality of pyscal is written in C++ with python wrappers using pybind11 which allows for fast calculations with possibilities for easy expansion in python.
homepage : https://pyscal.com/en/latest/
repo : https://github.com/srmnitc/pyscal
