Literature DB >> 27199239

ELATE: an open-source online application for analysis and visualization of elastic tensors.

Romain Gaillac1, Pluton Pullumbi, François-Xavier Coudert.   

Abstract

We report on the implementation of a tool for the analysis of second-order elastic stiffness tensors, provided with both an open-source Python module and a standalone online application allowing the visualization of anisotropic mechanical properties. After describing the software features, how we compute the conventional elastic constants and how we represent them graphically, we explain our technical choices for the implementation. In particular, we focus on why a Python module is used to generate the HTML web page with embedded Javascript for dynamical plots.

Year:  2016        PMID： 27199239     DOI： 10.1088/0953-8984/28/27/275201

Source DB:  PubMed          Journal:  J Phys Condens Matter        ISSN： 0953-8984            Impact factor:   2.333


  31 in total

1.  In situ visualization of loading-dependent water effects in a stable metal-organic framework.

Authors:  Nicholas C Burtch; Ian M Walton; Julian T Hungerford; Cody R Morelock; Yang Jiao; Jurn Heinen; Yu-Sheng Chen; Andrey A Yakovenko; Wenqian Xu; David Dubbeldam; Krista S Walton
Journal:  Nat Chem       Date:  2019-12-02       Impact factor: 24.427

2.  Ab-initio Study of structural, elastic, electronic and optical properties of hexahalometallate single crystals K2XBr6(X = Se, Pt).

Authors:  Y Naceur; H Bourbaba; M A Ghebouli; L Krache; B Ghebouli; T Chihi; M Fatmi; Sultan Alomairy
Journal:  Sci Rep       Date:  2022-05-18       Impact factor: 4.996

3.  Exploration of glassy state in Prussian blue analogues.

Authors:  Nattapol Ma; Ryo Ohtani; Hung M Le; Søren S Sørensen; Ryuta Ishikawa; Satoshi Kawata; Sareeya Bureekaew; Soracha Kosasang; Yoshiyuki Kawazoe; Koji Ohara; Morten M Smedskjaer; Satoshi Horike
Journal:  Nat Commun       Date:  2022-07-12       Impact factor: 17.694

4.  Structural configuration and tetragonal phase stability in the equiatomic quaternary Heusler compound TiZnMnSi.

Authors:  Jiaying Ji; Qijia Gu; Rabah Khenata; Fayang Guo; Yanfeng Wang; Tie Yang; Xingwen Tan
Journal:  RSC Adv       Date:  2020-11-01       Impact factor: 4.036

5.  Ultra-violet to visible band gap engineering of cubic halide KCaCl3 perovskite under pressure for optoelectronic applications: insights from DFT.

Authors:  Muhtasim Ali Haq; Md Saiduzzaman; Tariqul Islam Asif; Ismile Khan Shuvo; Khandaker Monower Hossain
Journal:  RSC Adv       Date:  2021-11-10       Impact factor: 4.036

6.  Chemically stable new MAX phase V2SnC: a damage and radiation tolerant TBC material.

Authors:  M A Hadi; M Dahlqvist; S-R G Christopoulos; S H Naqib; A Chroneos; A K M A Islam
Journal:  RSC Adv       Date:  2020-12-08       Impact factor: 4.036

7.  An ab initio Study on the Mechanical Stability, Spin-Dependent Electronic Properties, Molecular Orbital Predictions, and Optical Features of Antiperovskite A3InN (A = Co, Ni).

Authors:  Al Momin Md Tanveer Karim; Md Jubair; Md Nuruzzaman; Md Abdul Kader Zilani
Journal:  ACS Omega       Date:  2022-04-18

8.  Systematic exploration of the mechanical properties of 13 621 inorganic compounds.

Authors:  Siwar Chibani; François-Xavier Coudert
Journal:  Chem Sci       Date:  2019-07-31       Impact factor: 9.825

9.  Biporous Metal-Organic Framework with Tunable CO2/CH4 Separation Performance Facilitated by Intrinsic Flexibility.

Authors:  Andrzej Gładysiak; Kathryn S Deeg; Iurii Dovgaliuk; Arunraj Chidambaram; Kaili Ordiz; Peter G Boyd; Seyed Mohamad Moosavi; Daniele Ongari; Jorge A R Navarro; Berend Smit; Kyriakos C Stylianou
Journal:  ACS Appl Mater Interfaces       Date:  2018-10-11       Impact factor: 9.229

Review 10.  On flexible force fields for metal-organic frameworks: Recent developments and future prospects.

Authors:  Jurn Heinen; David Dubbeldam
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2018-03-25
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