Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles : application to Al and magnetic Ni

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Location: Deutsche Nationalbibliothek Frankfurt am Main

Extent: Online-Ressource

Language: Englisch

Bibliographic citation: In: Physical Review, B 101 (2020), 144108

Event: Veröffentlichung

(where): Stuttgart

(who): Universitätsbibliothek der Universität Stuttgart

(when): 2020

Creator: Zhu, Li-Fang
Körmann, Fritz
Ruban, Andrei V.
Neugebauer, Jörg
Grabowski, Blazej

DOI: 10.18419/opus-11338

URN: urn:nbn:de:bsz:93-opus-ds-113554

Rights: Der Zugriff auf das Objekt ist unbeschränkt möglich.

Last update: 15.08.2025, 7:36 AM CEST

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Associated

Zhu, Li-Fang
Körmann, Fritz
Ruban, Andrei V.
Neugebauer, Jörg
Grabowski, Blazej
Universitätsbibliothek der Universität Stuttgart

Time of origin

2020

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Efficient approach to compute melting properties fully from ab initio with application to Cu

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Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

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Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles : application to Al and magnetic Ni

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Other Objects (12)

Efficient approach to compute melting properties fully from ab initio with application to Cu

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Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles

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Calculating free energies of point defects from ab initio

Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping

Migration mechanisms of a faceted grain boundary

Bestimmung der atomaren Struktur von reinen Halbleiteroberflächen, -grenzflächen und -epitaxieschichten mit Hilfe von Gesamtenergierechnungen auf der Basis der Methode der starken Bindung

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A QM/MM approach for low-symmetry defects in metals

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Efficient approach to compute melting properties fully from ab initio with application to Cu

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A machine learning approach to model solute grain boundary segregation

Calculating free energies of point defects from ab initio

Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping

Migration mechanisms of a faceted grain boundary

Bestimmung der atomaren Struktur von reinen Halbleiteroberflächen, -grenzflächen und -epitaxieschichten mit Hilfe von Gesamtenergierechnungen auf der Basis der Methode der starken Bindung

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Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloys

Efficient approach to compute melting properties fully from ab initio with application to Cu

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Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticles

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Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping

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