Journal ArticleDOI
Simulation of field-induced molecular dissociation in atom-probe tomography: Identification of a neutral emission channel
David Zanuttini,Ivan Blum,Lorenzo Rigutti,François Vurpillot,Julie Douady,E. Jacquet,P.-M. Anglade,Benoit Gervais +7 more
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In this article, the authors investigate the dynamics of dicationic metal-oxide molecules under large electric-field conditions, on the basis of ab initio calculations coupled to molecular dynamics, and reveal the dissociation into three distinct exit channels.Abstract:
We investigate the dynamics of dicationic metal-oxide molecules under large electric-field conditions, on the basis of ab initio calculations coupled to molecular dynamics. Applied to the case of ${\mathrm{ZnO}}^{2+}$ in the field of atom probe tomography (APT), our simulation reveals the dissociation into three distinct exit channels. The proportions of these channels depend critically on the field strength and on the initial molecular orientation with respect to the field. For typical field strength used in APT experiments, an efficient dissociation channel leads to emission of neutral oxygen atoms, which escape detection. The calculated composition biases and their dependence on the field strength show remarkable consistency with recent APT experiments on ZnO crystals. Our work shows that bond breaking in strong static fields may lead to significant neutral atom production, and therefore to severe elemental composition biases in measurements.read more
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Journal ArticleDOI
Metrology of small particles and solute clusters by atom probe tomography
TL;DR: In this paper, an approach that allows direct comparison of APT and small-angle (X-Ray) scattering (SA(X)S) performed on the same material is presented.
Journal ArticleDOI
Atom probe tomography
Baptiste Gault,Baptiste Gault,Ann N. Chiaramonti,Oana Cojocaru-Mirédin,Patrick Stender,Renelle Dubosq,Christoph Freysoldt,Surendra Kumar Makineni,Tong Li,Michael P. Moody,Julie M. Cairney +10 more
TL;DR: An introductory overview of APT is provided ranging from its inception as an evolution of field ion microscopy to the most recent developments in specimen preparation, including for nanomaterials and various applications, including in the geosciences and the burgeoning biological sciences.
Journal ArticleDOI
On the detection of multiple events in atom probe tomography.
Zirong Peng,François Vurpillot,Pyuck-Pa Choi,Pyuck-Pa Choi,Yujiao Li,Dierk Raabe,Baptiste Gault +6 more
TL;DR: Two state-of-the-art atom probe microscopes were used to investigate cemented tungsten carbide, which exhibits high amounts of multiple events and possible signal loss mechanisms are discussed.
Journal ArticleDOI
Enabling near-atomic–scale analysis of frozen water
Ayman A. El-Zoka,Se-Ho Kim,Sylvain Deville,Roger C. Newman,Leigh T. Stephenson,Baptiste Gault,Baptiste Gault +6 more
TL;DR: In this article, the authors used atom probe tomography to analyze frozen liquids in 3D with subnanometer resolution, using nanoporous gold as a sample preparation strategy and showed that the gold-ice interface reveals a substantial increase in the solute concentrations across the interface.
Journal ArticleDOI
Influence of microstructure and atomic-scale chemistry on the direct reduction of iron ore with hydrogen at 700°C
Se-Ho Kim,Xue Zhang,Xue Zhang,Yan Ma,Isnaldi R. Souza Filho,Kevin Schweinar,Katja Angenendt,Dirk Vogel,Leigh T. Stephenson,Ayman A. El-Zoka,Jaber Rezaei Mianroodi,Michael Rohwerder,Baptiste Gault,Baptiste Gault,Dierk Raabe +14 more
TL;DR: In this paper, a multi-scale structure and composition analysis of iron reduced from hematite with pure H2, reaching down to near-atomic scale, is presented. And the microstructure after reduction is an aggregate of nearly pure iron crystals, containing inherited and acquired pores and cracks.
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