Florian Brix
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View article: Augmentation of Universal Potentials for Broad Applications
Augmentation of Universal Potentials for Broad Applications Open
Universal potentials open the door for DFT level calculations at a fraction of their cost. We find that for application to systems outside the scope of its training data, pretrained CHGNet [Deng et al., Nat. Mach. Intell. 5, 1031 (2023)] h…
View article: Hydrogen, Oxygen, and Lead Adsorbates on Al<sub>13</sub>Co<sub>4</sub>(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data
Hydrogen, Oxygen, and Lead Adsorbates on Al<sub>13</sub>Co<sub>4</sub>(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data Open
Intermetallic compounds are promising materials in numerous fields, especially those involving surface interactions, such as catalysis. A key factor to investigate their surface properties lies in adsorption energy maps, typically built us…
View article: Cascading symmetry constraint during machine learning-enabled structural search for sulfur-induced Cu(111)-(43×43) surface reconstruction
Cascading symmetry constraint during machine learning-enabled structural search for sulfur-induced Cu(111)-(43×43) surface reconstruction Open
In this work, we investigate how exploiting symmetry when creating and modifying structural models may speed up global atomistic structure optimization. We propose a search strategy in which models start from high symmetry configurations a…
View article: Atomistic structure search using local surrogate model
Atomistic structure search using local surrogate model Open
We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential formalism and is based on the smooth overlap of atomic positions descriptor with sparsi…
View article: Atomistic structure search using local surrogate mode
Atomistic structure search using local surrogate mode Open
We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential (GAP) formalism and is based on a the smooth overlap of atomic positions descriptor wit…
View article: Ammonia Synthesis on the RRuSi(001) (R = Ca,La) Surfaces: DFT Insights Revealing the Active La Termination of the LaRuSi Electride
Ammonia Synthesis on the RRuSi(001) (R = Ca,La) Surfaces: DFT Insights Revealing the Active La Termination of the LaRuSi Electride Open
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View article: Two-dimensional square and hexagonal oxide quasicrystal approximants in SrTiO<sub>3</sub> films grown on Pt(111)/Al<sub>2</sub>O<sub>3</sub>(0001)
Two-dimensional square and hexagonal oxide quasicrystal approximants in SrTiO<sub>3</sub> films grown on Pt(111)/Al<sub>2</sub>O<sub>3</sub>(0001) Open
An all-thin-film approach allows the synthesis of novel two-dimensional quasicrystalline approximants and an atomic scale description is provided based on combined experimental and theoretical investigations.
View article: Two-dimensional metal structures revealed by evolutionary computations: Pb/Al13Co4(100) as a case study
Two-dimensional metal structures revealed by evolutionary computations: Pb/Al13Co4(100) as a case study Open
We have combined extensive density functional theory calculations with an evolutionary algorithm to investigate possible structural models for two-dimensional (2D) Pb films supported on the Al13Co4(100) quasicrystal approximant surface. Th…
View article: Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties
Two-dimensional oxide quasicrystal approximants with tunable electronic and magnetic properties Open
Electronics effects are at play in the stability and properties of two-dimensional oxide quasicrystalline approximants.
View article: Tuning Adsorption Energies and Reaction Pathways by Alloying: PdZn versus Pd for CO<sub>2</sub> Hydrogenation to Methanol
Tuning Adsorption Energies and Reaction Pathways by Alloying: PdZn versus Pd for CO<sub>2</sub> Hydrogenation to Methanol Open
The tunability offered by alloying different elements is useful to design catalysts with greater activity, selectivity, and stability than single metals. By comparing the Pd(111) and PdZn(111) model catalysts for CO2 hydrogenation to metha…
View article: The (010) Surface of the Al<sub>45</sub>Cr<sub>7</sub> Complex Intermetallic Compound: Insights from Density Functional Theory
The (010) Surface of the Al<sub>45</sub>Cr<sub>7</sub> Complex Intermetallic Compound: Insights from Density Functional Theory Open
The Al 45 Cr 7 compound is considered to exhibit an approximant structure of the icosahedral Al 4 Cr phase. Its (010) surface has been investigated in detail using density functional calculations. Surface energy calculations show that the …