MICROSIM: A high performance phase-field solver based on CPU and GPU implementations

Tanmay Dutta; Dasari Mohan; Saurav Shenoy; Nasir Attar; Abhikshek Kalokhe; Ajay Sagar; Swapnil Bhure; Swaroop . S. Pradhan; Jitendriya Praharaj; Subham Mridha; Anshika Kushwaha; Vaishali Shah; M. P. Gururajan; V. Venkatesh Shenoi; Gandham Phanikumar; Saswata Bhattacharyya; Abhik Choudhury

arXiv · 2404.01035

MICROSIM: A high performance phase-field solver based on CPU and GPU implementations

Tanmay Dutta·Dasari Mohan·Saurav Shenoy·Nasir Attar·Abhikshek Kalokhe·Ajay Sagar·Swapnil Bhure·Swaroop . S. Pradhan·Jitendriya Praharaj·Subham Mridha·Anshika Kushwaha·Vaishali Shah·M. P. Gururajan·V. Venkatesh Shenoi·Gandham Phanikumar·Saswata Bhattacharyya·Abhik Choudhury

View original source ↗Read source document ↗Export metadata ↓

Abstract

The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these formulations lends to its strong predictive capabilities and utility. However, a strong impediment to the usage of the method for typical applied problems of industrial and academic relevance is the significant overhead with regard to the code development and know-how required for quantitative model formulations. In this paper, we report the development of an open-source phase-field software stack that contains generic formulations for the simulation of multi-phase and multi-component phase transformations. The solvers incorporate thermodynamic coupling that allows the realization of simulations with real alloys in scenarios directly relevant to the materials industry. Further, the solvers utilize parallelization strategies using either multiple CPUs or GPUs to provide cross-platform portability and usability on available supercomputing machines. Finally, the solver stack also contains a graphical user interface to gradually introduce the usage of the software. The user interface also provides a collection of post-processing tools that allow the estimation of useful metrics related to microstructural evolution.

Explore related subjects

cond-mat.mtrl-sci math-ph math.MP

Keep this discovery

Explore connections, maps & timelines

BibTeX RIS

Tanmay Dutta, Dasari Mohan, Saurav Shenoy, Nasir Attar, Abhikshek Kalokhe, Ajay Sagar, Swapnil Bhure, Swaroop . S. Pradhan, Jitendriya Praharaj, Subham Mridha, Anshika Kushwaha, Vaishali Shah, M. P. Gururajan, V. Venkatesh Shenoi, Gandham Phanikumar, Saswata Bhattacharyya, Abhik Choudhury. 2024-04-01. MICROSIM: A high performance phase-field solver based on CPU and GPU implementations. https://arxiv.org/abs/2404.01035

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Structure and dynamics of the negative thermal expansion material Cd(CN)$_2$ under hydrostatic pressure

We use a combination of variable-temperature / variable-pressure neutron powder diffraction, variable-pressure inelastic neutron scattering, and quantum chemical calculations to interrogate the behaviour of the negative thermal expansion (NTE) material $^{114}$Cd(CN)$_2$ under hydrostatic pressure. We determine the equation of state of the ambient-pressure phase, and discover the so-called `warm hardening' effect whereby the material becomes elastically stiffer as it is heated. We also identify a number of high-pressure phases, and map out the phase behaviour of Cd(CN)$_2$ over the range $0\leq p\leq0.5$\,GPa, $100\leq T\leq300$\,K. As expected for an NTE material, the low-energy phonon frequencies are found to soften under pressure, and we determine an effective Gr{ü}neisen parameter for these modes. Finally, we show that the elastic behaviour of Cd(CN)$_2$ is sensitive to the local Cd coordination environment, which suggests an interplay between short- (phononic) and long-timescale (cyanide flips) fluctuations in Cd(CN)$_2$.

cond-mat.mtrl-sci↗

arXiv2026

Unconventional Magnetism, Sliding Ferroelectricity, and Magneto-Optical Kerr Effect in Multiferroic Bilayers

Antiferromagnetic (AFM) materials provide a platform to couple altermagnetic (AM) spin-splitting with the magneto-optical Kerr effect (MOKE), offering potential for next-generation quantum technologies. In this work, first-principles calculations, symmetry analysis, and kp modeling are employed to show that interlayer sliding in AFM multiferroic bilayers enables control of electronic, magnetic, and magneto-optical properties. This study reveals an intriguing dimension-driven AM crossover: the 2D paraelectric (PE) bilayer exhibits spin-degenerate bands protected by the [C2||Mc] spin-space symmetry, whereas the 3D counterpart manifests AM spin-splitting along kz \neq 0 paths. Furthermore, interlayer sliding breaks this Mc symmetry and stabilizes a ferroelectric (FE) state with compensated ferrimagnetism, where the Zeeman-like field is responsible for the nonrelativistic spin-splitting. In the FE phase, spin-orbit coupling (SOC) lifts accidental degeneracies and produces `alternating' spin-polarized bands through the interplay of Zeeman and Rashba effects. Crucially, spin polarization, ferrovalley polarization, and the Kerr angle can all be reversed by switching either sliding ferroelectricity or the Neel vector. Our findings reveal the rich coupling among electronic, magnetic, and optical orders in sliding multiferroics, illustrating new prospects for ultralow-power spintronic and optoelectronic devices.

cond-mat.mtrl-sci↗

arXiv2026

Lead-free piezoelectric perovskites for arterial-pulse e-skin: from configurational complexity to equivariant machine-learning potentials

Continuous, non-invasive monitoring of the arterial pulse is a clinical priority for cardiovascular disease, the leading cause of global mortality. Flexible piezoelectric electronic skins can transduce the 1-10 kPa pressure wave into a self-powered voltage, but the best-performing piezoceramics are lead-based, and their toxicity is incompatible with skin contact and with tightening RoHS/REACH regulation. Among lead-free alternatives, the BaTiO$3$-based solid solution BZT-BCT reaches $d{33} \approx 620$ pC/N near its tricritical morphotropic phase boundary, rivalling soft PZT while remaining biocompatible. Exploiting this in a wearable confronts a sensitivity-flexibility paradox and three computational walls: the combinatorial explosion of atomic configurations in a disordered solid solution, the band-gap error of affordable density-functional approximations, which corrupts leakage and insulation estimates, and the 0 K nature of standard calculations against a 310 K operating temperature. We review lead-free piezoelectrics, morphotropic-boundary physics and fabricated flexible devices, then argue that equivariant machine-learning interatomic potentials --- coupled to a tiered functional hierarchy and finite-temperature lattice dynamics --- can survey the full configurational ensemble at body temperature and close the gap to a clinically viable lead-free pulse sensor.

cond-mat.mtrl-sci↗