Center for Molecular Modeling - T. Crepain

How many materials are left to discover? An exploration of quaternary space

msluydts — Wed, 23 Jan 2019 20:55:57 +0000

M. Sluydts, M. Larmuseau, K. Dumon, T. Crepain, K. Lejaeghere, S. Cottenier

ISBN/ISSN:

Talk

Conference / event / venue

International Workshop on Machine Learning for Materials Science 2018

Aalto, Finland

Thursday, 3 May, 2018 to Friday, 4 May, 2018

Abstract (private)

MichaelSluydtsMLAalto.pdf

Speeding up materials discovery and design: from high-throughput screening to machine learning

msluydts — Wed, 23 Jan 2019 20:38:37 +0000

M. Sluydts, M. Larmuseau, K. Dumon, T. Crepain, K. Lejaeghere, S. Cottenier

ISBN/ISSN:

Invited talk

Conference / event / venue

MSNANO-18

Faisalabad, Pakistan

Monday, 19 February, 2018 to Tuesday, 20 February, 2018

How many materials are left to discover? An exploration of quaternary space

wim — Wed, 20 Jun 2018 08:40:27 +0000

M. Sluydts, M. Larmuseau, T. Crepain, K. Dumon, K. Lejaeghere, S. Cottenier

ISBN/ISSN:

Talk

Conference / event / venue

ML4MS Conference

Espoo, Finland

Thursday, 3 May, 2018 to Friday, 4 May, 2018

Abstract

ml4msabstract_book_en.pdf

Conference reference

ML4MS Conference

The High-Throughput approach to Computational Materials Design

wim — Tue, 18 Oct 2016 11:54:17 +0000

M. Sluydts, T. Crepain, K. Dumon, V. Van Speybroeck, S. Cottenier

ISBN/ISSN:

Poster

Conference / event / venue

General Scientific Meeting 2016 of the Belgian Physical Society

Ghent, Belgium

Wednesday, 18 May, 2016

Abstract (private)

The High-Throughput approach to Computational Materials Design - Contribution.pdf

Conference reference

General Scientific Meeting 2016 of the Belgian Physical Society

Computational Discovery of Quaternary Zintl Phases

wim — Thu, 27 Aug 2015 06:37:02 +0000

Description

There is a large group of less-known solids that share properties with the ionic solids as much as with the covalent solids: Zintl phases. Scientists have reasons to expect interesting and useful materials among the Zintl phases built from four (or more) elements – the quaternary Zintl phases (QZP). The 50 true QZP that are experimentally known are negligible compared to the hundreds of thousands of QZP that might potentially exist.

We have recently demonstrated that computational screening can dramatically speed up the discovery rate of new QZP. In this project, we want screen for stable QZP with the 1:1:2:2 stoichiometry, and start constructing a database that can be mined to understand QZP-formation.

Budget/project

FWO Mercurius (3G040211) B/11781/*

Period

Friday, 1 May, 2015 to Monday, 29 February, 2016

Node days

3 076.00 days

Users

S. Cottenier, T. Crepain, M. Sluydts, K. Lejaeghere

Remaining days

1 548.00 days

Downloads

082015 4204441342 Hercules 15-029 Cottenier scan.pdf

2015-06-01_QZP-TIER1.pdf

TIER1 reference n°

2015-20

Status

Approved

Boosting crystal discovery in quaternary space: from brute force to intelligent screening

wim — Wed, 26 Aug 2015 06:56:22 +0000

T. Crepain

Master of Science in Physics and Astronomy

2016

Supervisors

Prof. Dr. Stefaan Cottenier

Attachment (private)

2016_TitusCrepain_masterthesis_Quaternary-Crystals_PRINTABLE.pdf

Titus Crepain

wim — Tue, 25 Aug 2015 11:48:40 +0000