ElasTool v3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials

Ekuma, C. E.; Liu, Z. -L.

doi:10.1016/j.cpc.2024.109161

ElasTool v3.0: Efficient computational and visualization toolkit for elastic and mechanical properties of materials

Journal Article · Thu Mar 07 00:00:00 EST 2024 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2024.109161· OSTI ID:2337864

^[1]; Liu, Z. -L. ^[2]

Lehigh University, Bethlehem, PA (United States); Lehigh University
Harbin Institute of Technology (China)

Efficient computation and visualization of elastic and mechanical properties are crucial in the selection of materials and the design of new materials. Here, the ElasTool v3.0 toolkit marks a significant advancement in the computational analysis and visualization of elastic and mechanical properties of materials, essential in material selection and design. This enhanced version extends beyond standard calculations like elastic tensor, Young's modulus, bulk modulus, and Poisson's ratio. It introduces capabilities for computing minimum thermal conductivity, linear compressibility, rendering the Christoffel equation, and elastic energy density. Notably, it integrates advanced visualization tools, including compatibility with Plotly and Elate web platforms for interactive web-based property exploration. A key feature of ElasTool v3.0 is the implementation of second-order elastic constants (SOECs) for tubular 2D-based nanostructures and nanotubes. Leveraging high-efficiency strain-matrix sets (OHESS), the toolkit now facilitates efficient computation of elastic constants and mechanical properties at both zero and finite temperatures for 1D, 2D, and 3D dimensions. ElasTool is openly accessible on GitHub: https://github.com/gmp007/elastool.

View Accepted Manuscript (DOE)

Research Organization:: Lehigh University, Bethlehem, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0024099

OSTI ID:: 2337864

Alternate ID(s):: OSTI ID: 2326141

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 300; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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