Publications (53)
An analysis of (the lack of) slip transfer between near-cube oriented grains in pure Al
T. R Bieler, R. Alizadeh, M. Peña-Ortega +1
Slip transfer across grain boundaries was studied in annealed polycrystalline Al foils deformed in uniaxial tension by means of the analysis of the slip traces on the specimen surf…
Dislocation dynamics prediction of the strength of Al-Cu alloys containing shearable precipitates
R. Santos-Güemes, L. Capolungo, J. Segurado +1
The critical resolved shear stress of an Al 4 wt. \% Cu alloy containing a homogeneous distribution of precipitates was determined by means of dislocation dynamics simulatio…
Computational Homogenization of Polycrystals
J. Segurado, R. A. Lebensohn, J. LLorca
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredie…
Structural composites for multifunctional applications: current challenges and future trends
C. González, J. J. Vilatela, J. M. Molina-AldareguÃa +2
This review paper summarizes the current state-of-art and challenges for the future developments of fiber-reinforced composites for structural applications with multifunctional cap…
Effect of ZrH2 particles on the microstructure and mechanical properties of IN718 manufactured by selective laser melting
C. Galera-Rueda, E. Nieto-Valeiras, M. Gardon +2
The influence of Zr additions (in the form of ZrH2 particles) on the microstructure and mechanical properties of IN718 Ni-based superalloy manufactured by selective laser melting w…
High fidelity simulation of the mechanical behavior of closed-cell polyurethane foams
M. Marvi-Mashhadi, C. S. Lopes, J. LLorca
The mechanical behavior of closed-cell foams in compression is analyzed by means of the finite element simulation of a representative volume element of the microstructure. The digi…
Interactions between basal dislocations and $β_1'$ precipitates in Mg-4Zn alloy: mechanisms and strengthening
R. Alizadeh, J. LLorca
The mechanisms of dislocation/precipitate interaction as well as the critical resolved shear stress were determined as a function of temperature in a Mg-4 wt. % Zn alloy by means o…
Multiscale prediction of microstructure length scales in metallic alloy casting
B. Bellón, A. K. Boukellal, T. Isensee +6
In this article, we combine casting experiments and quantitative simulations to present a novel multiscale modeling approach to predict local primary dendritic spacings in metallic…
An analysis of the influence of the precipitate type on the mechanical behavior of Al-Cu alloys by means of micropillar compression tests
B. Bellón, S. Haouala, J. LLorca
The influence of different types of precipitates (either Guinier-Preston zones, or ) on the critical resolved shear stress and strain hardening was determined by means…
Atomistic simulations of dislocation/precipitation interactions in Mg-Al alloys and implications for precipitation hardening
A. Moitra, J. LLorca
Atomistic simulations were carried out to analyze the interaction between basal dislocations and precipitates in Mg-Al alloys and the associated strengthening mechanisms.
Grain boundary strengthening of FCC polycrystals
R. A. Rubio, S. Haouala, J. LLorca
The effect of grain size on the flow strength of FCC polycrystals was analyzed by means of computational homogenization. The mechanical behavior of each grain was dictated by a dis…
First-principles analysis of the Al-rich corner of Al-Li-Cu phase diagram
S. Liu, J. S. Wróbel, J. LLorca
The phase diagram of Al-Li-Cu system in the Al-rich region was determined by means of first-principles calculations and statistical mechanics. The mixing enthalpies of many configu…
Nanomechanical characterization of the fracture toughness of Al/SiC nanolaminates
L. W. Yang, C. R. Mayer, N. Chawla +2
The fracture toughness of Al/SiC nanolaminates with different layer thicknesses (in the range 10 to 100 nm) was measured by means of micropillar splitting and bending of a notched…
Tensile deformation and fracture mechanisms of Cu/Nb nanolaminates studied by in situ TEM mechanical tests
Z. Liu, M. A. Monclús, L. W. Yang +3
The mechanisms of deformation and failure of Cu/Nb nanolaminates manufactured by accumulated roll bonding were analysed using in-situ TEM mechanical tests. Dog-bone small-scale ten…
Prediction of the Al-rich part of the Al-Cu phase diagram using cluster expansion and statistical mechanics
S. Liu, E. MartÃnez, J. LLorca
The thermodynamic properties of α-Al and other phases (GP zones, θ'', θ' and θ) in the Al-rich part of the Al-Cu system have been obtained by means of the cluster expansion for…
Processing and mechanical properties of novel biodegradable poly-lactic acid/Zn 3D printed scaffolds for application in tissue regeneration
C. Pascual-González, J. de la Vega, C. Thompson +7
The feasibility to manufacture scaffolds of poly-lactic acid reinforced with Zn particles by fused filament fabrication is demonstrated for the first time. Filaments of 2.85 mm in…
Phase-field modeling of microstructure evolution: Recent applications, perspectives and challenges
D. Tourret, H. Liu, J. LLorca
We briefly review the state-of-the-art in phase-field modeling of microstructure evolution. The focus is placed on recent applications of phase-field simulations of solid-state mic…
Multiscale modelling of precipitation hardening in Al-Cu alloys: dislocation dynamics simulations and experimental validation
R. Santos-Güemes, B. Bellón, G. Esteban-Manzanares +3
The mechanisms of dislocation/precipitate interactions were analyzed in an Al-Cu alloy containing a homogeneous dispersion of precipitates by means of discrete dislocation dy…
Influence of the stress state on the cross-slip free energy barrier in Al: an atomistic investigation
G. Esteban-Manzanares, R. Santos-Güemes, . Papadimitriou +2
The influence of the stress state on the cross-slip rate in Al was analyzed by means of molecular dynamics simulations and transition state theory. The activation energy barrier in…
First principles analysis of precipitation in Mg-Zn alloys
S. Liu, G. Esteban-Manzanares, J. LLorca
Precipitation in Mg-Zn alloys was analyzed by means of first principles calculations. Formation energies of symmetrically distinct hcp Mg1-xZnx (0 < x < 1) configurations were dete…
Multiscale modelling of the morphology and spatial distribution of θ' precipitates in Al-Cu alloys
H. Liu, B. Bellón, J. LLorca
A multiscale approach based on the phase-field model is developed to simulate homogeneous and heterogeneous formation of θ' precipitates during high temperature ageing in Al-Cu al…
A generalized line tension model for precipitate strengthening in metallic alloys
R. Santos-Güemes, J. Segurado, J. LLorca
A generalized line tension model has been developed to estimate the critical resolved shear stress in precipitation hardened alloys. The model is based in previous line tension mod…
High temperature mechanical properties and microstructure of hard TaSiN coatings
M. A. Monclús, L. Yang, I. López-Cabañas +7
Room and high temperature mechanical properties of reactive magnetron sputtered TaSiN coatings were measured using nanoindentation (between 25C and 500C). Fracture toughness was al…
Mechanical behavior of InP twinning superlattice nanowires
Z. Liu, I. Papadimitriou, M. Castillo-RodrÃguez +6
Taper-free InP twinning superlattice (TSL) nanowires with an average twin spacing of ~ 13 nm were grown along the zinc-blende close-packed [111] direction using metalorganic vapor…
Computational study of atomic mobility in HCP Mg-Al-Zn ternary alloys
J. Wang, N. Li, C. Wang +3
The experimental data in the literature for the hcp phase of the Mg-Al-Zn ternary system have been critically reviewed. Based on the concentration profiles from the literature, the…
Phase-field modeling of pitting and mechanically-assisted corrosion of Mg alloys for biomedical applications
S. Kovacevic, W. Ali, E. MartÃnez-Pañeda +1
A phase-field model is developed to simulate the corrosion of Mg alloys in body fluids. The model incorporates both Mg dissolution and the transport of Mg ions in solution, natural…
Effect of slip transmission at grain boundaries in Al bicrystals
S. Haouala, R. Alizadeh, T. R. Bieler +2
The effect of slip transfer on the deformation mechanisms of Al bicrystals was explored using a rate-dependent dislocation-based crystal plasticity model. Three different types of…
First principles prediction of the Al-Li phase diagram
S. Liu, G. Esteban-Manzanares, J. LLorca
The phase diagram of the Al-Li system was determined by means of first principles calculations in combination with the cluster expansion formalism and statistical mechanics. The gr…
Landau modeling of dynamical nucleation of martensite at grain boundaries under local stress
G. Xu, C. Wang, J. I. Beltrán +2
The dynamical nucleation of martensite in polycrystals is simulated by means of Lagrange-Rayleigh dynamics with Landau energetics, which is capable of obtaining the local stress as…
Deformation mechanism map of Cu/Nb nanoscale metallic multilayers as a function of temperature and layer thickness
J. Snel, M. A. Monclús, M. Castillo-RodrÃguez +4
The mechanical properties and deformation mechanisms of Cu/Nb nanoscale metallic multilayers (NMMs) manufactured by accumulative roll bonding (ARB) are studied at 25C and 400C. Cu/…
Selective oxidation-induced strengthening of Zr/Nb nanoscale multilayers
M. A. Monclús, M. Callisti, T. Polcar +3
The paper presents a new approach, based on controlled oxidation of nanoscale metallic multilayers, to produce strong and hard oxide/metal nanocomposite coatings with high strength…
Icosahedral quasicrystal enhanced nucleation in commercially pure Ni processed by selective laser melting
C. Galera-Rueda, X. Jin, J. LLorca +1
This work provides unambiguous evidence for the occurrence of icosahedral quasicrystal (iQC) enhanced nucleation during selective laser melting of gas atomized commercially-pure Ni…
Criteria for slip transfer across grain and twin boundaries in pure Ni
E. Nieto-Valeiras, J. LLorca
Slip transfer at grain boundaries and annealing twin boundaries was studied in polycrystalline Ni by means of slip trace analysis. Slip transfer or blocking was assessed in 200…
Atomistic simulations of the interaction of basal dislocations with MgZn precipitates in Mg alloys
G. Esteban-Manzanares, R. Alizadeh, I. Papadimitriou +3
The interaction between Mg edge basal dislocations and rod-shaped $β_1'$-MgZn precipitates was studied by atomistic simulations using a new interatomic potential. The atomisti…
Discrete dislocation dynamics simulations of dislocation- precipitate interaction in Al-Cu alloys
R. Santos-Güemes, G. Esteban-Manzanares, I. Papadimitriou +3
The mechanisms of dislocation/precipitate interaction were studied by means of discrete dislocation dynamics within a multiscale approach. Simulations were carried out using the di…
High temperature strength retention of Cu/Nb nanolaminates through dynamic strain ageing
Zhilin Liu, J. Snel, T. Boll +4
The mechanical properties of Cu/Nb metallic nanolaminates with different layer thickness (7, 16, 34 and 63 nm) were studied by means of micropillar compression tests from room temp…
Influence of temperature on the strain rate sensitivity and deformation mechanisms of nanotwinned Cu
L. W. Yang, C. Y. Wang, M. A. Monclús +3
The mechanical behavior of nanotwinned Cu was studied through indentation creep and constant strain rate indentation tests from 25 C to 200 C. The results showed an…
An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys
G. Esteban-Manzanares, E. MartÃnez, J. Segurado +2
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that det…
Simulation of the Hall-Petch effect in FCC polycrystals by means of strain gradient crystal plasticity and FFT homogenization
S. Haouala, S. Lucarini, J. LLorca +1
The influence of grain size on the flow stress of various FCC polycrystals (Cu, Al, Ag and Ni) has been analyzed by means of computational homogenization of a representative volume…
Precipitation during high temperature aging of Al-Cu alloys: a multiscale analysis based on first principles calculations
H. Liu, I. Papadimitriou, F. X. Lin +1
Precipitation during high temperature aging of Al-Cu alloys is analyzed by means of the integration of classical nucleation theory and phase-field simulations into a multiscale mod…
An analysis of the influence of grain size on the strength of FCC polycrystals by means of computational homogenization
S. Haouala, J. Segurado, J. LLorca
The effect of grain size on the flow stress of FCC polycrystals is analyzed by means of a multiscale strategy based on computational homogenization of the polycrystal aggregate. Th…
Assessment of slip transfer criteria for prismatic-to-prismatic slip in pure Ti from 3D grain boundary data
E. Nieto-Valeiras, E. Ganju, N. Chawla +1
Slip transfer and blocking across grain boundaries was studied in a Ti foil with a strong rolling texture deformed in tension. Prior to deformation, the shape of the grains and the…
Icosahedral quasicrystal-enhanced nucleation in Al alloys fabricated by selective laser melting
C. Galera-Rueda, M. L. Montero-Sistiaga, K. Vanmeensel +3
Selective laser melting (SLM) is rapidly evolving to become a mainstream technology. However, the fundamental mechanisms of solidification and microstructure development inherent t…
Strengthening of Al-Cu alloys by Guinier-Preston zones: predictions from atomistic simulations
G. Esteban-Manzanares, B. Bellón, E. MartÃnez +2
A scale bridging strategy based in molecular statics and molecular dynamics simulations in combination with transition state theory has been developed to determine the flow stress…
Grain growth competition and formation of grain boundaries during solidification of hcp alloys
A. K. Boukellal, M. Sarebanzadeh, A. Orozco-Caballero +3
Grain growth competition during directional solidification of a polycrystal with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field modeling, exploring the effect…
A criterion for slip transfer at grain boundaries in Al
R. Alizadeh, M. Peña-Ortega, T. R. Bieler +1
The slip transfer phenomenon was studied at the grain boundaries of pure Aluminum by means of slip trace analysis. Either slip transfer or blocked slip was analyzed in more than 25…
Effect of solute content and temperature on the deformation mechanisms and critical resolved shear stress in Mg-Al and Mg-Zn alloys
J-Y. Wang, N. Li, R. Alizadeh +4
The influence of solute atoms (Al and Zn) on the deformation mechanisms and the critical resolved shear stress for basal slip in Mg alloys at 298 K and 373 K was ascertained by mic…
Microstructure, mechanical properties, corrosion resistance and cytocompatibility of WE43 Mg alloy scaffolds fabricated by laser powder bed fusion for biomedical applications
M. Li, F. Benn, T. Derra +6
Open-porous scaffolds of WE43 Mg alloy with a body-center cubic cell pattern were manufactured by laser powder bed fusion with different strut diameters. The geometry of the unit c…
Effects of layer thickness on the mechanical behavior of oxidation-strengthened Zr/Nb nanoscale multilayers
M. A. Monclús, M. Callisti, T. Polcar +3
The mechanical behaviour and deformation mechanisms of magnetron-sputtered Zr/Nb nanoscale multilayers were analysed as a function of the periodicity (L = 10 and 75 nm) and anneali…
Crystal plasticity simulation of the effect of grain size on the fatigue behavior of polycrystalline Inconel 718
A. Cruzado, S. Lucarini, J. LLorca +1
A microstructure-based model that accounts for the effect of grain size has been developed to study the effect of grain size on the fatigue life of Inconel 718 alloys. The fatigue…
On the effect of slip transfer at grain boundaries on the strength of FCC polycrystals
E. Nieto-Valeiras, S. Haouala, J. LLorca
The effect of slip transfer on the flow strength of various FCC polycrystals was analyzed by means of computational homogenization of a representative volume element of the microst…
A 3D dislocation dynamics analysis of the size effect on the strength of [111] LiF micropillars at 300K and 600K
H. -J. Chang, J. Segurado, J. M. Molina-AldareguÃa +2
The mechanical behavior in compression of [111] LiF micropillars with diameters in the range 0.5 m to 2.0 m was analyzed by means of discrete dislocation dynamics at ambien…
Microstructure-based fatigue life model of metallic alloys with bilinear Coffin-Manson behavior
A. Cruzado, S. Lucarini, J. LLorca +1
A microstructure-based model is presented to predict the fatigue life of polycrystalline metallic alloys which present a bilinear Coffin-Manson relationship. The model is based in…