2018_05: Determining temperature-dependent migration barriers of point defects in Ge

msluydts — Tue, 20 Mar 2018 11:57:07 +0000

Budget/project

BIrDCAGe AIOIM22016000101

Period

Tuesday, 20 March, 2018

Node days

5 160.00 days

Users

M. Sluydts, M. Larmuseau, S. Cottenier

Remaining days

4 925.00 days

TIER1 reference n°

2018_05

Status

Approved

International Workshop on Machine Learning for Materials Science

wim — Tue, 18 Apr 2017 09:47:51 +0000

Espoo, Finland

Wednesday, 8 March, 2017 to Thursday, 9 March, 2017

Participant(s)

M. Sluydts

Project ref.

BIrDCAGe AIOIM22016000101

Conference reference

International Workshop on Machine Learning for Materials Science

High-throughput screening of an unknown quaternary crystal space

msluydts — Fri, 27 Jan 2017 10:37:32 +0000

Description

With access to over 70 elements in the periodic table the possibilities to create
complex materials are literally endless. In nature however materials containing
four elements, quaternaries, are already quite rare. This is because the more
complex the material, the more ways can be found in which it might
decompose into similar simpler materials. Are the few hundred experimentally
known quaternaries the only possible ones, or are there still many waiting to
be discovered? And which features influence stability of these crystals?
Obtaining systematic data to answer these fundamental questions is difficult,
since 50% of them share similar crystal structures. In previous TIER1
projects, we have examined a few families for which experimentally stable
quaternaries were known, and discovered within each family a more than 10-
fold increase of possible stable materials, showing clear systematics.
Encouraged by this success, we want in this project to leave the
experimentally familiar grounds, in order to explore an uncharted region of the
quaternary crystal space, There are mathematical speculations in the literature
about a so-called “trigohexagonite” quaternary structure. It would have
unusual properties if it exists, but no realization of such a crystal has been
discovered so far. Hypothetical crystals in this crystal structure will be explored
using High-Throughput Density Functional Theory using the software package
VASP automated with the self-developed automation software Queue
Manager. These tools have been developed in the course of previous TIER1
projects. Adding this trigohexagonite family to our current dataset would
increase the diversity of the data set, even if no stable crystals might be found.
The increased diversity will be beneficial for the data mining and machine
learning strategies that are being developed for this kind of data.
[1] M. J. Bucknum, B. Wen, and E. A. Castro, “Trigohexagonite,” J. Math. Chem., vol. 48, no.
3, pp. 816–826, 2010.

Budget/project

BIrDCAGe AIOIM22016000101

Period

Tuesday, 1 November, 2016 to Sunday, 30 April, 2017

Node days

4 056.00 days

Users

M. Sluydts, V. Van Speybroeck, S. Cottenier

Remaining days

1 333.00 days

Downloads

MichaelSluydtsTier1Sep2016.pdf

TIER1 reference n°

2016-52

Status

Approved

BIrDCAGe

wim — Wed, 19 Oct 2016 11:18:20 +0000

Project promotor

S. Cottenier

Financierende instantie

VLAIO

Project data

01/10/2016 to 30/09/2019

Bedrag

€92 625,00

Mandaatmaanden

Project titel

Ab initio bepaling van input parameters voor kristalproductieprocesmodellen voor germanlum

Personeel

M. Sluydts

Extra info

HBC.2016.0245

Project ref.

BIrDCAGe AIOIM22016000101

Michael Sluydts

wim — Tue, 23 Aug 2011 14:25:06 +0000

Center for Molecular Modeling - BIrDCAGe AIOIM22016000101

2018_05: Determining temperature-dependent migration barriers of point defects in Ge

Budget/project

Period

Node days

Users

Remaining days

TIER1 reference n°

Status

International Workshop on Machine Learning for Materials Science

Participant(s)

Project ref.

Conference reference

High-throughput screening of an unknown quaternary crystal space

Description

Budget/project

Period

Node days

Users

Remaining days

Downloads

TIER1 reference n°

Status

BIrDCAGe

Project promotor

Financierende instantie

Project data

Bedrag

Mandaatmaanden

Project titel

Personeel

Extra info

Project ref.

Michael Sluydts