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Thermal Stability of F-Rich Phlogopite and K-Richterite During Partial Melting of Metasomatized Mantle Peridotite With Implications for Deep Earth Volatile Cycles

Steenstra, E.S. (author), Klaver, M. (author), Berndt, J. (author), Flemetakis, S. (author), Rohrbach, A. (author), Klemme, S. (author)

Phlogopite and K-richterite constitute important carrier phases for H and F in Earth's lithosphere and mantle. The relative importance depends on their stabilities at high pressure and temperature, which in turn depends on bulk composition. Most previous experimental studies focused on the thermal stability of phlogopite and K-richterite were...

journal article 2024

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Machine learning-enabled high-entropy alloy discovery

Rao, Ziyuan (author), Tung, Po Yen (author), Xie, Ruiwen (author), Wei, Ye (author), Ferrari, A. (author), Klaver, T.P.C. (author), Körmann, F.H.W. (author), Li, Zhiming (author), Bauer, Stefan (author), Raabe, Dierk (author)

High-entropy alloys are solid solutions of multiple principal elements that are capable of reaching composition and property regimes inaccessible for dilute materials. Discovering those with valuable properties, however, too often relies on serendipity, because thermodynamic alloy design rules alone often fail in high-dimensional composition...

journal article 2022

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High entropy alloys towards industrial applications: High-throughput screening and experimental investigation

Conway, Patrick L.J. (author), Klaver, T.P.C. (author), Steggo, Jacob (author), Ghassemali, Ehsan (author)

Using the Thermo-Calc implementation of the CALPHAD approach, high-throughput screening of the Co–Cr–Fe–Mn–Ni system was implemented to find ‘islands’ of single phase FCC structure within the compositional space in order to reduce the cost of this well-studied alloy system. The screening identified a region centred around Co₁₀Cr...

journal article 2022

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Variational preparation of finite-temperature states on a quantum computer

Sagastizabal, R.E. (author), Klaver, B. A. (author), Rol, M.A. (author), Negîrneac, V. (author), Zou, X. (author), Muthusubramanian, N. (author), Beekman, M. (author), Zachariadis, C. (author), Ostroukh, V.P. (author), Haider, S.N. (author), Bruno, A. (author), DiCarlo, L. (author)

The preparation of thermal equilibrium states is important for the simulation of condensed matter and cosmology systems using a quantum computer. We present a method to prepare such mixed states with unitary operators and demonstrate this technique experimentally using a gate-based quantum processor. Our method targets the generation of...

journal article 2021

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GenNet framework: interpretable deep learning for predicting phenotypes from genetic data

van Hilten, Arno (author), Kushner, Steven A. (author), Kayser, Manfred (author), Arfan Ikram, M. (author), Adams, Hieab H.H. (author), Klaver, Caroline C.W. (author), Niessen, W.J. (author), Roshchupkin, Gennady V. (author)

Applying deep learning in population genomics is challenging because of computational issues and lack of interpretable models. Here, we propose GenNet, a novel open-source deep learning framework for predicting phenotypes from genetic variants. In this framework, interpretable and memory-efficient neural network architectures are constructed...

journal article 2021

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Anticline growth by shortening during crustal exhumation of the Moroccan Atlantic margin

Fernández-Blanco, D. (author), Gouiza, M. (author), Charton, R.J.G. (author), Kluge, C. (author), Klaver, J. (author), Brautigam, K. (author), Bertotti, G. (author)

It is unclear how the crustal-scale erosional exhumation of continental domains of the Moroccan Atlantic margin and the excessive subsidence of its rifted domains affected the Late Jurassic-Early Cretaceous post-rift evolution of the margin. To constrain the km-scale exhumation, we study the structural evolution of the Jbel Amsittene. This...

journal article 2020

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Impact of Coral Reef Mining Pits on Nearshore Hydrodynamics and Wave Runup During Extreme Wave Events

Klaver, S. (author), Nederhoff, C. M. (author), Giardino, A. (author), Tissier, M.F.S. (author), van Dongeren, A. R. (author), van der Spek, A.J.F. (author)

Small island developing states are among the most vulnerable areas to the impact of natural hazards and climate change. Flooding due to storm surges and extreme waves, coastal erosion, and salinization of freshwater lenses are already a serious threat and could lead to irreversible consequences in the coming decades. Reef flat mining is one...

journal article 2019

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Cohesive laws for shearing of iron/precipitate interfaces

Elzas, A. (author), Klaver, T.P.C. (author), Thijsse, B.J. (author)

The behaviour of 11 differently oriented iron-precipitate interfaces under a shear load is studied with molecular dynamics simulations. We find that the behaviour depends not only on the interface orientation but also on the shear direction. Furthermore, for many interfaces the presence of a dislocation at the interface triggers a structure...

journal article 2018

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Brute force composition scanning with a CALPHAD database to find low temperature body centered Cubic High Entropy alloys

Klaver, T.P.C. (author), Simonovic, D. (author), Sluiter, M.H.F. (author)

We used the Thermo-Calc High Entropy Alloy CALPHAD database to determine the stable phases of AlCrMnNbTiV, AlCrMoNbTiV, AlCrFeTiV and AlCrMnMoTi alloys from 800 to 2800 K. The concentrations of elements were varied from 1-49 atom%. A five- or six-dimensional grid is constructed, with stable phases calculated at each grid point. Thermo-Calc...

journal article 2018

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MD and BCA simulations of He and H bombardment of fuzz in bcc elements

Klaver, T.P.C. (author), Zhang, S. (author), Nordlund, K. (author)

We present results of MD simulations of low energy He ion bombardment of low density fuzz in bcc elements. He ions can penetrate several micrometers into sparse fuzz, which allows for a sufficient He flux through it to grow the fuzz further. He kinetic energy falls off exponentially with penetration depth. A BCA code was used to carry out the...

journal article 2017

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Application of BIB–SEM technology to characterize microstructure and pores in mudstone at a range of scales

Klaver, J. (author), Schmatz, J. (author), Desbois, G. (author), Hemes, S. (author), Urai, J.L. (author)

Characterization of the microstructure and pores in fine-grained geo-materials like mudstones is challenging because of their heterogeneity and small pore sizes. Combining Broad Ion Beam (BIB) polishing and Scanning Electron Microscopy (SEM) enables the visualization of microstructure and pores from millimetres down to a few nanometres in size....

conference paper 2016

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Molecular dynamics simulations of ballistic He penetration into W fuzz

Klaver, T.P.C. (author), Nordlund, K. (author), Morgan, T. W. (author), Westerhof, E. (author), Thijsse, B.J. (author), Van De Sanden, M. C M (author)

Results are presented of large-scale Molecular Dynamics simulations of low-energy He bombardment of W nanorods, or so-called 'fuzz' structures. The goal of these simulations is to see if ballistic He penetration through W fuzz offers a more realistic scenario for how He moves through fuzz layers than He diffusion through fuzz nanorods....

journal article 2016

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Inconsistencies in modelling interstitials in FeCr with empirical potentials

Klaver, T.P.C. (author), del Rio, E. (author), Bonny, G (author), Eich, S.M. (author), Caro, A. (author)

We present empirical potential and Density Functional Theory results of interstitials in FeCr and pure Cr. Results show that potentials for the original and revised two-band model, a recently introduced third two-band model, and for the revised concentration-dependent model produce errors of up to multiple eV in formation and binding energies...

journal article 2016

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Charnockites and UHT metamorphism in the Bakhuis Granulite Belt, western Suriname: Evidence for two separate UHT events

Klaver, M. (author), de Roever, E.W.F. (author), Nanne, J.A.M. (author), Mason, P.R.D. (author), Davies, G.R. (author)

The Bakhuis Granulite Belt in western Suriname is an ultrahigh-temperature (UHT) metamorphic terrain in the centre of the Paleoproterozoic (Transamazonian) Guiana Shield. Next to the UHT granulites, the belt contains a 30 by 30 km body of orthopyroxene-bearing granitoids: the Kabalebo charnockites. This setting offers an excellent opportunity to...

report 2015

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Molecular dynamics simulation of graphene on Cu (1 0 0) and (1 1 1) surfaces

Klaver, T.P.C. (author), Zhu, S. (author), Sluiter, M.H.F. (author), Janssen, G.C.A.M. (author)

journal article 2015

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First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

Piochaud, J.B. (author), Klaver, T.P.C. (author), Adjanor, G. (author), Olsson, P. (author), Domain, C. (author), Becquart, C.S. (author)

The influence of the local environment on vacancy and self-interstitial formation energies has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing an extensive set of first-principle calculations based on density functional theory. Chemical disorder has been considered by designing special quasirandom...

journal article 2014

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Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles

Klaver, T.P.C. (author), Hepburn, D.J. (author), Ackland, G.J. (author)

We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding, and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes. A large number of possible collinear magnetic structures were investigated as appropriate reference states for austenite....

journal article 2012

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A DFT study of formation energies of Fe-Zn-Al intermetallics and solutes

Klaver, T.P.C. (author), Madsen, GKH (author), Drautz, R (author)

journal article 2012

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The relationship between dry granitoid magmatism and UHT-metamorphism: Bakhuis granulite belt, western Suriname

Klaver, Martijn (author)

The Bakhuis granulite belt (western Suriname) consists of an early Proterozoic high-grade supracrustal sequence characterised by ubiquitous compositional banding. Orthopyroxene is invariably present in both the mafic and dominant quartzofeldspathic lithologies. Locally, the Bakhuis belt has experienced ultrahigh-temperature metamorphic...

report 2011

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Ab initio study of solute transition-metal interactions with point defects in bcc Fe

Olsson, P. (author), Klaver, T.P.C. (author), Domain, C. (author)

The properties of 3d, 4d, and 5d transition-metal elements in ?-Fe have been studied using ab initio density-functional theory. The intrinsic properties of the solutes have been characterized as well as their interaction with point defects. Vacancies and interstitials of (110) and (111) orientations have been considered in order to discern...

journal article 2010