| 1. |
- Airiskallio, E., et al.
(författare)
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Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels : First-principles and Ising model study
- 2014
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 92, s. 135-140
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Tidskriftsartikel (refereegranskat)abstract
- Iron-chromium is the base material for most of the stainless steel grades. Recently, new insights into the origins of fundamental physical and chemical characteristics of Fe-Cr based alloys have been achieved. Some of the new results are quite unexpected and call for further investigations. The present study focuses on the magnetic contribution in the atomic driving forces related to the chemical composition in Fe-Cr when alloyed with Al, Ti, V, Mn, Co, Ni, and Mo. Using the ab initio exact muffin-tin orbitals method combined with an Ising-type spin model, we demonstrate that the magnetic moment of the solute atoms with the induced changes in the magnetic moments of the host atoms form the main factor in determining the mixing energy and chemical potentials of low-Cr Fe-Cr based alloys. The results obtained in the present work are related to the designing and tuning of the microstructure and corrosion protection of low-Cr steels.
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| 2. |
- Al-Zoubi, Noura, et al.
(författare)
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Influence of Magnesium on hydrogenated ScAl1-xMgx alloys : a theoretical study
- 2011
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 50:10, s. 2848-2853
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio total energy calculations, based on the projector augmented wave method and the exact mu±n-tin orbitals method in combination with the coherent-potential approximation, are used to examine the effect of magnesium on hydrogen absorption/desorption temperature and phase stability of hydrogenated ScAl1-xMgx (0 ≤ x ≤ 0:3) alloys. According to the experiments, ScAl1-xMgx adopts the CsCl structure, and upon hydrogen absorption it decomposes into ScH2 with CaF2 structure and Al-Mg with face centered cubic structure. Here we demonstrate that the stability field of the hydrogenated alloys depends sensitively on Mg content and on the microstructure of the decomposed system. For a given microstructure, the critical temperature for hydrogen absorption/desorption increases with Mg concentration.
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| 3. |
- Bohlén, Martin, et al.
(författare)
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Molecular Dynamics Studies of the Influence of Single Wall Carbon Nanotubes on the Mechanical Properties of Poly(vinylidene fluoride)
- 2013
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 68, s. 73-80
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Tidskriftsartikel (refereegranskat)abstract
- Molecular dynamics simulations and geometry optimizations based on the Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force field were performed to understand the effect of Single Wall Carbon Nanotubes (SWCNTs) on the mechanical properties of Poly(vinylidene fluoride) (PVDF). In particular, the Young’s modulus, bulk and shear modulus, pullout energy, pullout force, interfacial shear stress and interfacial bonding energy were calculated. The presence of the SWCNTs can increase the Young’s modulus of the systems studied here by 1 GPa in the direction of the SWCNT axis, although this depends on the distance between neighboring SWCNTs. The calculated interfacial shear stress was between 100 and 129 MPa, which is in agreement with results obtained for other SWCNT-polymer systems. The results, and in particular those obtained for the bulk and shear modulus, show that SWCNTs do not have a significant effect on the bulk mechanical properties. Functionalizing the SWCNTs may yield stronger adhesion between the nanotube and the polymer, thereby achieving improved mechanical properties. ⺠Computational studies using molecular dynamics and molecular mechanics. ⺠Effect of single wall carbon nanotubes on the mechanical properties of Poly(vinylidene fluoride). ⺠Alignment of the nanotubes plays a crucial role for the reinforcing effect. ⺠When aligned, an increase in Young’s modulus of approximately 1 GPa could be observed. ⺠The interfacial shear stress was calculated to be in the range of 100–129 MPa.
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| 4. |
- Cimpoesu, Fanica, et al.
(författare)
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Disorder, exchange and magnetic anisotropy in the room-temperature molecular magnet V[TCNE](x) - A theoretical study
- 2014
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 91, s. 320-328
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Tidskriftsartikel (refereegranskat)abstract
- We report quantum chemical calculations to address yet unresolved and puzzling questions regarding the structural and magnetic disorder of V[TCNE](x) (TCNE = tetracyanoethylene, x similar to 2), the first room-temperature molecule-based magnet. Starting from an ideal lattice model, containing TCNE ligands either tetra- or bi-connected to vanadium(II) ions, we identify the key sources of structural disorder, explaining the amorphousness and non-stoichiometric nature of V[TCNE](x). The proposed model is prone to static disorder in terms of the bulk distribution of the tetra-connected TCNE species and to dynamic effects due to the relative rotational freedom of the bi-connected TCNE moieties. Density functional theory (DFT) calculations of the model system with rotated TCNE molecules show a rough energy landscape, consistent with the presence of magnetic irreversibilities in the system. The broken symmetry DFT approach evidences ferrimagnetic spin orientation for all TCNE configurations, ruling out the spin glass model. Multiconfigurational calculations with additional spin-orbit interaction allow for the account of the single-ion-anisotropy of the V(II) ions in different environments. We determine a small uniform zero-field-splitting (D-c = -0.03 K) of the bulk as well as a sizeable random anisotropy (D-r = 0.56 K) due to TCNE vacancies. We clarify the interplay of ferrimagnetism and random magnetic anisotropy in this system, which favours correlated sperimagnetic and not spin glass behaviour, in agreement with puzzling experimental data. Our approach goes beyond the material of interest here, as it can be applied to other disordered molecular magnets by correlating the sources of disorder with their effects on the magnetic properties.
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| 5. |
- Eitelberger, Johannes, et al.
(författare)
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Multiscale prediction of viscoelastic properties of softwood under constant climatic conditions
- 2012
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 55, s. 303-312
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Tidskriftsartikel (refereegranskat)abstract
- This paper covers the development and validation of a multiscale homogenization model for linear viscoelastic properties of wood. Starting point is the intrinsic structural hierarchy of wood, which is accounted for by several homogenization steps. Using the correspondence principle, an existing homogenization model for the prediction of elastic properties of wood is adapted herein for upscaling of viscoelastic characteristics. Accordingly, self-consistent, Mori–Tanaka, and unit-cell-based techniques are employed, leading to pointwise defined tensorial creep and relaxation functions in the Laplace-Carson domain. Subsequently, these functions are back-transformed into the time domain by means of the Gaver-Stehfest algorithm. With this procedure the orthotropic macroscopic creep behavior of wood can be derived from the isotropic shear behavior of the lignin-hemicellulose phase. A comparison of model predictions for viscoelastic properties of softwood with corresponding experimentally derived values yields very promising results and confirms the suitability of the model.
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| 6. |
- Fisk, Martin, et al.
(författare)
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Flow stress model for IN718 accounting for evolution of strengthening precipitates during thermal treatment
- 2014
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Ingår i: Computational materials science. - : Elsevier. - 0927-0256 .- 1879-0801. ; 82:1, s. 531-539
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Tidskriftsartikel (refereegranskat)abstract
- A flow stress model describing precipitate hardening in the nickel based alloy InconelÒ 718 following thermal treatment is presented. The interactions between precipitates and dislocations are included in a dislocation density based material model. Compression tests have been performed using solution annealed, fully-aged and half-aged material. Models were calibrated using data for solution annealed and fully-aged material, and validated using data from half-aged material. Agreement between experimental data and model predictions is good.
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| 7. |
- Grånäs, Oscar, et al.
(författare)
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Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method : Methodology and applications
- 2012
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 55, s. 295-302
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Tidskriftsartikel (refereegranskat)abstract
- Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA + DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO). Computational details on the construction of the electron density from the density matrix are provided. The method is tested on the prototypical charge-transfer insulator NiO using a simple static Hartree-Fock approximation as impurity solver. The spectral and ground state properties of bcc Fe are then addressed, by means of the spin-polarized T-matrix fluctuation exchange solver (SPTF). Finally the permanent magnet SmCo5 is studied using multiple impurity solvers, SPTF and Hubbard I, as the strength of the local Coulomb interaction on the Sm and Co sites are drastically different. The developed CSC-DMFT method is shown to in general improve on materials properties like magnetic moments, electronic structure and the materials density.
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| 8. |
- Haghighatpanah, Shayesteh, et al.
(författare)
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Molecular-level computational studies of single wall carbon nanotube : polyethylene composites
- 2013
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Ingår i: Computational materials science. - : Elsevier. - 0927-0256 .- 1879-0801. ; 69, s. 443-454
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Tidskriftsartikel (refereegranskat)abstract
- Minimum energy structures of short (3,3) single wall carbon nanotube (SWCNT)–polyethylene (PE) structures, as well as the binding energy between the SWCNT and PE, were obtained from three commonly used molecular mechanics force fields and first principles methods. The molecular force fields were the Dreiding, Universal and Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force fields and the first principles methods included the B3LYP density functional and MP2 post-Hartree Fock methods with, typically, 6-311G, 6-311G(d,p) and 6-311G(2d,2p) basis sets. These calculations show that the results obtained from all force fields are in qualitative agreement with the first principles results, and that PE prefers to be aligned with a non-zero angle along the SWCNT axis, where the angle depends on the force field or first principles method used. This indicates that longer PE chains may wrap around SWCNTs. This was studied using the COMPASS force field with longer (5,5) SWCNTs interacting with a PE chain and, in agreement with the minimum energy calculations, the PE wrapped around the SWCNT thereby increasing the radius of gyration of the PE. This force field was also used to assess the effect of (5,5) SWCNTs on the mechanical properties of PE nanocomposites. The calculated interfacial shear stress and interfacial bonding energy of SWCNT–PE structures was 141.09 MPa and 0.14 N/m. The simulations show that using short SWCNTs as reinforcement does not increase the Young’s modulus for the systems studied here, whereas longer, aligned SWCNTs increased the Young’s modulus in the SWCNT axial direction.
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| 9. |
- Jensen, Mads Mønster, et al.
(författare)
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Framework for reactive mass transport : phase change modeling of concrete by a coupled mass transport and chemical equilibrium model
- 2014
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Ingår i: Computational materials science. - : Elsevier BV. - 0927-0256 .- 1879-0801. ; 92, s. 213-223
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Tidskriftsartikel (refereegranskat)abstract
- Reactive transport modeling is applicable for a range of porous materials. Here the modeling framework is focused on cement-based materials, where ion diffusion and migration are described by the Poisson–Nernst–Planck equation system. A two phase vapor/liquid flow model, with a sorption hysteresis description is coupled to the system. The mass transport is solved by using the finite element method where the chemical equilibrium is solved explicitly by an operator splitting method. The iphreeqc library is used as chemical equilibrium solver. The equation system, solved by iphreeqc, is explained for aqueous, pure phase and solid solution reactions. Numerical examples, with cement-based materials, are constructed to demonstrate transient phase change modeling. A simulation of pure multi-species leaching from the material, showing deterioration of the solid phases is described and calculated. A second simulation, showing multi-species ingress with formation of new solid phases in the domain is described and calculated. It is shown that the numerical solution method is capable of solving the reactive mass transport system for the examples considered.
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| 10. |
- Jernkvist, Lars Olof, et al.
(författare)
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Multi-field modelling of hydride forming metals : part I: model formulation and validation
- 2014
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Ingår i: Computational materials science. - : Elsevier. - 0927-0256 .- 1879-0801. ; 85, s. 363-382
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Tidskriftsartikel (refereegranskat)abstract
- A computational model for hydrogen transport, hydrogen induced deformation and fracture in metals that form binary hydrides, such as Zr and Ti alloys, is presented. The model uses a continuum description of the two-phase (metal + hydride) material, and solves the multi-field partial differential equations for temperature and stress-directed hydrogen diffusion together with mechanical equilibrium in a three-dimensional finite element setting. Point-kinetics models are used for metal-hydride phase transformation and stress-directed orientation of hydride precipitates, while a cohesive zone fracture model caters for initiation and propagation of cracks. The local fracture properties of the hydrided material are correlated to the calculated local concentration and orientation of the hydride precipitates, which have a strong embrittling effect on the material. In Part I of this two-part paper, we present sub-models applied for the aforementioned phenomena together with a detailed description of their numerical implementation. The applicability of the model is then demonstrated by simulating five independent experiments on hydrogen transport, metal-hydride phase transformation and stress-directed hydride orientation in zirconium alloys. Based on the results, we conclude that the model captures these phenomena over a wide range of thermo-mechanical loading conditions, including thermal cycling. Part II of the paper is focussed on fracture, and includes details on the fracture model and its validation against tests and experiments on initiation and propagation of hydride induced cracks.
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