| 1. |
- Andersen, Casper W., et al.
(författare)
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OPTIMADE, an API for exchanging materials data
- 2021
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Ingår i: Scientific Data. - : Nature Portfolio. - 2052-4463. ; 8:1
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Tidskriftsartikel (refereegranskat)abstract
- The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.
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| 2. |
- Alghalibi, Dhiya, et al.
(författare)
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Sedimentation of finite-size particles in quiescent wall-bounded shear-thinning and Newtonian fluids
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Ingår i: Journal of International Journal of Multiphase Flow. - 0301-9322.
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Tidskriftsartikel (refereegranskat)abstract
- We study the sedimentaion of finite-size particles in a quiescent wall-boundedNewtonian and shear-thinning fluids. The problem is studied numerically bymeans of direct numerical simulations with the presence of the particles ac-counted for with an immersed boundary method. The supensions are Non-Brownian rigid spherical particles with particle to fluid density ratio ρ p /ρ f =1.5; three different solid volume fractions Φ = 1%, 5% and 20% are considered.The Archimedes number is kept constant to Ar = 36 for all shear-thinning fluidcases, while it is changed to Ar = 97 for the Newtonian fluid to reproduce thesame terminal velocity of a single particle sedimenting in the shear-thinningfluid. We show that the mean settling velocities decrease with the particle con-centration as a consequence of the hindering effect and that the mean settlingspeed is always larger in the shear thinning fluid than in the Newtonian one.This is due to the decrease of the mean viscosity of the fluid which leads to alower drag force acting on the particles. We show that particles tend to formaggregates in the middle of the channel in a shear-thinning fluid, preferentiallypositioning in the wake of neighboring particles or aside them, resulting in lowerlevels of fluctuation in the gravity direction than in a Newtonian fluid.
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| 3. |
- Alghalibi, Dhiya, et al.
(författare)
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Sedimentation of finite-size particles in quiescent wall-bounded shear-thinning and Newtonian fluids
- 2020
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Ingår i: International Journal of Multiphase Flow. - : Elsevier. - 0301-9322 .- 1879-3533. ; 129
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Tidskriftsartikel (refereegranskat)abstract
- We study the sedimentation of finite-size particles in quiescent wall-bounded Newtonian and shear-thinning fluids by interface resolved numerical simulations. The suspended phase consists of Non-Brownian rigid spherical particles with particle to fluid density ratio ρp/ρf=1.5 at three different solid volume fractions Φ=1%, 5% and 20%. Firstly, to focus on the effect of shear-thinning on the particle dynamics and interactions, the Archimedes number is increased for a single particle to have the same settling speed in the Newtonian fluid as in the shear-thinning fluid. Secondly, we consider fixed Archimedes and vary the shear-thinning properties of the fluid. Overall, we report a twofold effect of shear thinning. First and more important, the substantial increase of the particle sedimentation velocity in the shear-thinning case due to the increase of the shear rate around the particles, which reduces the local viscosity leading to a reduced particle drag. Secondly, the shear-thinning fluid reduces the level of particle interactions, causing a reduction of velocity fluctuations and resulting in particles sedimenting at approximately the same speed. Moreover, the mean settling velocities decrease with the particle concentration as a consequence of the hindering effect. Particles tend to sediment in the middle of the channel, preferentially positioning in the wake of neighbouring particles or aside them, resulting in lower levels of fluid velocity fluctuations in the gravity direction in the shear-thinning fluid.
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| 4. |
- Armiento, Rickard, 1976-, et al.
(författare)
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High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability
- 2014
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 89:13, s. 134103-
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Tidskriftsartikel (refereegranskat)abstract
- We screen a large chemical space of perovskite alloys for systems with optimal properties to accommodate a morphotropic phase boundary (MPB) in their composition-temperature phase diagram, a crucial feature for high piezoelectric performance. We start from alloy end points previously identified in a high-throughput computational search. An interpolation scheme is used to estimate the relative energies between different perovskite distortions for alloy compositions with a minimum of computational effort. Suggested alloys are further screened for thermodynamic stability. The screening identifies alloy systems already known to host an MPB and suggests a few others that may be promising candidates for future experiments. Our method of investigation may be extended to other perovskite systems, e.g., (oxy-)nitrides, and provides a useful methodology for any application of high-throughput screening of isovalent alloy systems.
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| 5. |
- Armiento, Rickard, et al.
(författare)
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Screening for high-performance piezoelectrics using high-throughput density functional theory
- 2011
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 84:1, s. 014103-
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Tidskriftsartikel (refereegranskat)abstract
- We present a large-scale density functional theory (DFT) investigation of the ABO(3) chemical space in the perovskite crystal structure, with the aim of identifying those that are relevant for forming piezoelectric materials. Screening criteria on the DFT results are used to select 49 compositions, which can be seen as the fundamental building blocks from which to create alloys with potentially good piezoelectric performance. This screening finds all the alloy end points used in three well-known high-performance piezoelectrics. The energy differences between different structural distortions, deformation, coupling between the displacement of the A and B sites, spontaneous polarization, Born effective charges, and stability is analyzed in each composition. We discuss the features that cause the high piezoelectric performance of the well-known piezoelectric lead zirconate titanate (PZT), and investigate to what extent these features occur in other compositions. We demonstrate how our results can be useful in the design of isovalent alloys with high piezoelectric performance.
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| 6. |
- Abbafati, Cristiana, et al.
(författare)
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- 2020
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Tidskriftsartikel (refereegranskat)
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