Center for Molecular Modeling - E. Leunis https://molmod.ugent.be/publication-authors/e-leunis en A first-principles reassessment of the Fe-N phase diagram in the low-nitrogen limit https://molmod.ugent.be/publications/first-principles-reassessment-fe-n-phase-diagram-low-nitrogen-limit <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> S. De Waele, K. Lejaeghere, E. Leunis, L. Duprez, S. Cottenier </span> </div> <div class="field field-name-field-journal-title field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> Journal of Alloys and Compounds </span> </div> <div class="field field-name-field-vol-iss field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">775, 758-768</div> </div> </div> <div class="field field-name-field-a1year field-type-datestamp field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-single" property="dc:date" datatype="xsd:dateTime" content="2019-01-01T00:00:00+01:00">2019</span></div> </div> </div> <div class="field field-name-field-a1-type field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">A1</div> </div> </div> <div class="field field-name-field-not-a-cmm-publication field-type-list-boolean field-label-hidden"> <div class="field-items"> <div class="field-item even"></div> </div> </div> <div class="field field-name-field-open-access field-type-list-boolean field-label-hidden"> <div class="field-items"> <div class="field-item even"></div> </div> </div> <div class="field field-name-field-doi field-type-text field-label-above"> <h3><div class="field-label">DOI&nbsp;</div></h3> <div class="field-items"> <div class="field-item even"><div class="tex2jax"><p><a href="http://dx.doi.org/10.1016/j.jallcom.2018.09.356">http://dx.doi.org/10.1016/j.jallcom.2018.09.356</a></p> </div></div> </div> </div> Fri, 28 Sep 2018 08:44:28 +0000 kurt 5212 at https://molmod.ugent.be https://molmod.ugent.be/publications/first-principles-reassessment-fe-n-phase-diagram-low-nitrogen-limit#comments Developing new iron-nitrogen steels with ab initio thermodynamics https://molmod.ugent.be/subject/developing-new-iron-nitrogen-steels-ab-initio-thermodynamics-0 Mon, 05 Mar 2018 10:21:49 +0000 wim 5090 at https://molmod.ugent.be https://molmod.ugent.be/subject/developing-new-iron-nitrogen-steels-ab-initio-thermodynamics-0#comments A density-functional theory investigation of γ-Fe4N, α''-Fe16N2 and ε-Fe3N1+y precipitates in an Fe-N solid solution https://molmod.ugent.be/c1_c3_publications/density-functional-theory-investigation-%CE%B3-fe4n-%CE%B1-fe16n2-and-%CE%B5-fe3n1y-precipitates <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/s-de-waele" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. De Waele</a>, <a href="/publication-authors/k-lejaeghere" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">K. Lejaeghere</a>, <a href="/publication-authors/l-duprez" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">L. Duprez</a>, <a href="/publication-authors/r-hubert" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">R. Hubert</a>, <a href="/publication-authors/e-leunis" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">E. Leunis</a>, <a href="/publication-authors/s-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. Cottenier</a> </span> </div> <div class="field field-name-field-isbn-issn field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">ISBN/ISSN:</div> </div> </div> <div class="field field-name-field-poster-or-talk field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Talk</div> </div> </div> <div class="field field-name-field-conference-name field-type-text field-label-above"> <h3><div class="field-label">Conference / event / venue&nbsp;</div></h3> <div class="field-items"> <div class="field-item even">EUROMAT 2017</div> </div> </div> <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Thessaloniki, Greece</div> </div> </div> <div class="field field-name-field-conference-dates field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-range"><span class="date-display-start" property="dc:date" datatype="xsd:dateTime" content="2017-09-17T00:00:00+02:00">Sunday, 17 September, 2017</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2017-09-22T00:00:00+02:00">Friday, 22 September, 2017</span></span></div> </div> </div> Fri, 26 Jan 2018 07:51:34 +0000 kurt 5022 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/density-functional-theory-investigation-%CE%B3-fe4n-%CE%B1-fe16n2-and-%CE%B5-fe3n1y-precipitates#comments Developing new iron-nitrogen steels with ab initio thermodynamics https://molmod.ugent.be/subject/developing-new-iron-nitrogen-steels-ab-initio-thermodynamics Wed, 08 Mar 2017 08:40:22 +0000 wim 4680 at https://molmod.ugent.be https://molmod.ugent.be/subject/developing-new-iron-nitrogen-steels-ab-initio-thermodynamics#comments A density-functional theory investigation of Fe4N and Fe16N2 precipitates in an Fe-N solid solution https://molmod.ugent.be/c1_c3_publications/density-functional-theory-investigation-fe4n-and-fe16n2-precipitates-fe-n-solid <div class="field field-name-field-a1-authors field-type-taxonomy-term-reference field-label-hidden"> <span class="field-items"> <a href="/publication-authors/s-de-waele" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. De Waele</a>, <a href="/publication-authors/k-lejaeghere" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">K. Lejaeghere</a>, <a href="/publication-authors/l-duprez" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">L. Duprez</a>, <a href="/publication-authors/r-hubert" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">R. Hubert</a>, <a href="/publication-authors/e-leunis" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">E. Leunis</a>, <a href="/publication-authors/s-cottenier" typeof="skos:Concept" property="rdfs:label skos:prefLabel" datatype="">S. Cottenier</a> </span> </div> <div class="field field-name-field-abstract-page field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">68</div> </div> </div> <div class="field field-name-field-isbn-issn field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">ISBN/ISSN:</div> </div> </div> <div class="field field-name-field-poster-or-talk field-type-list-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Poster</div> </div> </div> <div class="field field-name-field-conference-name field-type-text field-label-above"> <h3><div class="field-label">Conference / event / venue&nbsp;</div></h3> <div class="field-items"> <div class="field-item even">ADIS 2016</div> </div> </div> <div class="field field-name-field-conference-location field-type-text field-label-hidden"> <div class="field-items"> <div class="field-item even">Tegernsee, Germany</div> </div> </div> <div class="field field-name-field-conference-dates field-type-date field-label-hidden"> <div class="field-items"> <div class="field-item even"><span class="date-display-range"><span class="date-display-start" property="dc:date" datatype="xsd:dateTime" content="2016-10-03T00:00:00+02:00">Monday, 3 October, 2016</span> to <span class="date-display-end" property="dc:date" datatype="xsd:dateTime" content="2016-10-07T00:00:00+02:00">Friday, 7 October, 2016</span></span></div> </div> </div> Wed, 25 Jan 2017 15:06:11 +0000 waele 4595 at https://molmod.ugent.be https://molmod.ugent.be/c1_c3_publications/density-functional-theory-investigation-fe4n-and-fe16n2-precipitates-fe-n-solid#comments