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Virtual Design, Virtual Processing and Virtual Testing of Metallic Materials

Total Cost €


EC-Contrib. €






Project "VIRMETAL" data sheet

The following table provides information about the project.


Organization address
city: GETAFE
postcode: 28906

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Spain [ES]
 Project website
 Total cost 2˙466˙250 €
 EC max contribution 2˙466˙250 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-ADG
 Funding Scheme ERC-ADG
 Starting year 2015
 Duration (year-month-day) from 2015-11-01   to  2020-10-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    FUNDACION IMDEA MATERIALES ES (GETAFE) coordinator 2˙466˙250.00


 Project objective

The project VIRMETAL is aimed at developing multiscale modeling strategies to carry out virtual design, virtual processing and virtual testing of advanced metallic alloys for engineering applications so new materials can be designed, tested and optimized before they are actually manufactured in the laboratory. The focus of the project is on materials engineering i.e. understanding how the structure of the materials develops during processing (virtual processing), the relationship between this structure and the properties (virtual testing) and how to select materials for a given application (virtual design).

Multiscale modeling will be tackled using a bottom-up, hierarchical, modeling approach. Modeling efforts will begin with ab initio simulations and bridging of the length and time scales will be accomplished through different multiscale strategies which will encompass the whole range of length and time scales required by virtual design, virtual processing and virtual testing. Nevertheless, not everything can or should be computed and critical experiments are an integral part of the research program for the calibration and validation of the multiscale strategies.

The research will be focused on two cast metallic alloys from the Al-Si-Mg and Mg-Al-Zn systems. The expected breakthrough is precisely to demonstrate that the structure and properties of two standard engineering alloys of considerable industrial interest can be obtained from first principles by bridging a cascade of modeling tools at the different length scales. Once this is proven, further research will lead to the continuous expansion of both the number and the capability of multiscale simulation tools, leading to widespread application of Computational Materials Engineering in academia and industry. This will foster the implementation of this new revolutionary technology in leading European industries from aerospace, automotive, rail transport, energy generation and engineering sectors.


year authors and title journal last update
List of publications.
2020 S. Haouala, R. Alizadeh, T.R. Bieler, J. Segurado, J. LLorca
Effect of slip transmission at grain boundaries in Al bicrystals
published pages: 102600, ISSN: 0749-6419, DOI: 10.1016/j.ijplas.2019.09.006
International Journal of Plasticity 126 2020-04-24
2019 Gustavo Esteban-Manzanares, Anxin Ma, Ioannis Papadimitriou, Enrique Martínez, Javier LLorca
Basal dislocation/precipitate interactions in Mg–Al alloys: an atomistic investigation
published pages: 75003, ISSN: 0965-0393, DOI: 10.1088/1361-651x/ab2de0
Modelling and Simulation in Materials Science and Engineering 27/7 2020-04-24
2020 R. Santos-Güemes, B. Bellón, G. Esteban-Manzanares, J. Segurado, L. Capolungo, J. LLorca
Multiscale modelling of precipitation hardening in Al–Cu alloys: Dislocation dynamics simulations and experimental validation
published pages: 475-485, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2020.02.019
Acta Materialia 188 2020-04-24
2020 G. Esteban-Manzanares, R. Santos-Güemes, I. Papadimitriou, E. Martínez, J. LLorca
Influence of the stress state on the cross-slip free energy barrier in Al: An atomistic investigation
published pages: 109-119, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2019.10.055
Acta Materialia 184 2020-04-24
2020 S. Haouala, S. Lucarini, J. LLorca, J. Segurado
Simulation of the Hall-Petch effect in FCC polycrystals by means of strain gradient crystal plasticity and FFT homogenization
published pages: 103755, ISSN: 0022-5096, DOI: 10.1016/j.jmps.2019.103755
Journal of the Mechanics and Physics of Solids 134 2020-04-24
2019 Zhilin Liu, Ioannis Papadimitriou, Miguel Castillo-Rodríguez, Chuanyun Wang, Gustavo Esteban-Manzanares, Xiaoming Yuan, Hark H. Tan, Jon M. Molina-Aldareguía, Javier Llorca
Mechanical Behavior of InP Twinning Superlattice Nanowires
published pages: 4490-4497, ISSN: 1530-6984, DOI: 10.1021/acs.nanolett.9b01300
Nano Letters 19/7 2020-04-24
2019 G. Esteban-Manzanares, B. Bellón, E. Martínez, I. Papadimitriou, J. LLorca
Strengthening of Al–Cu alloys by Guinier–Preston zones: Predictions from atomistic simulations
published pages: 103675, ISSN: 0022-5096, DOI: 10.1016/j.jmps.2019.07.018
Journal of the Mechanics and Physics of Solids 132 2019-08-29
2019 T.R. Bieler, R. Alizadeh, M. Peña-Ortega, J. Llorca
An analysis of (the lack of) slip transfer between near-cube oriented grains in pure Al
published pages: 269-290, ISSN: 0749-6419, DOI: 10.1016/j.ijplas.2019.02.014
International Journal of Plasticity 118 2019-08-29
2019 R. Arturo Rubio, Sarra Haouala, Javier LLorca
Grain boundary strengthening of FCC polycrystals
published pages: 2263-2274, ISSN: 0884-2914, DOI: 10.1557/jmr.2019.58
Journal of Materials Research 34/13 2019-08-29
2019 Marina Pushkareva, Federico Sket, Javier Segurado, Javier Llorca, Mohammed Yandouzi, Arnaud Weck
Effect of grain orientation and local strains on void growth and coalescence in titanium
published pages: 258-266, ISSN: 0921-5093, DOI: 10.1016/j.msea.2019.06.004
Materials Science and Engineering: A 760 2019-08-29
2016 Guanglong Xu, Chuanyun Wang, Juan Ignacio Beltrán, Javier LLorca, Yuwen Cui
Landau modeling of dynamical nucleation of martensite at grain boundaries under local stress
published pages: 103-111, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2016.02.042
Computational Materials Science 118 2019-07-04
2017 H. Liu, B. Bellón, J. LLorca
Multiscale modelling of the morphology and spatial distribution of θ′ precipitates in Al-Cu alloys
published pages: 611-626, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2017.04.042
Acta Materialia 132 2019-07-04
2018 M. A. Monclús, M. Callisti, T. Polcar, L. W. Yang, J. M. Molina-Aldareguía, J. LLorca
Effect of layer thickness on the mechanical behaviour of oxidation-strengthened Zr/Nb nanoscale multilayers
published pages: 5860-5878, ISSN: 0022-2461, DOI: 10.1007/s10853-017-1665-6
Journal of Materials Science 53/8 2019-07-04
2016 Marina Pushkareva, Jérôme Adrien, Eric Maire, Javier Segurado, Javier Llorca, Arnaud Weck
Three-dimensional investigation of grain orientation effects on void growth in commercially pure titanium
published pages: 221-232, ISSN: 0921-5093, DOI: 10.1016/j.msea.2016.06.053
Materials Science and Engineering: A 671 2019-07-04
2016 Hyung-Jun Chang, Javier Segurado, Jon M Molina-Aldareguía, Rafael Soler
A 3D dislocation dynamics analysis of the size effect on the strength of [1 1 1] LiF micropillars at 300K and 600K
published pages: 35009, ISSN: 0965-0393, DOI: 10.1088/0965-0393/24/3/035009
Modelling and Simulation in Materials Science and Engineering 24/3 2019-07-04
2018 A. Cruzado, S. Lucarini, J. LLorca, J. Segurado
Microstructure-based fatigue life model of metallic alloys with bilinear Coffin-Manson behavior
published pages: 40-48, ISSN: 0142-1123, DOI: 10.1016/j.ijfatigue.2017.10.014
International Journal of Fatigue 107 2019-07-04
2016 Jingya Wang, Na Li, Chuanyun Wang, Juan Ignacio Beltran, Javier LLorca, Yuwen Cui
Computational study of atomic mobility in hcp Mg–Al–Zn ternary alloys
published pages: 134-143, ISSN: 0364-5916, DOI: 10.1016/j.calphad.2016.07.003
Calphad 54 2019-07-04
2018 A. Cruzado, S. Lucarini, J. LLorca, J. Segurado
Crystal plasticity simulation of the effect of grain size on the fatigue behavior of polycrystalline Inconel 718
published pages: 236-245, ISSN: 0142-1123, DOI: 10.1016/j.ijfatigue.2018.04.018
International Journal of Fatigue 113 2019-07-04
2018 Javier LLorca
On the quest for the strongest materials
published pages: 264-265, ISSN: 0036-8075, DOI: 10.1126/science.aat5211
Science 360/6386 2019-07-04
2017 M.A. Monclús, M. Callisti, T. Polcar, L.W. Yang, J. Llorca, J.M. Molina-Aldareguía
Selective oxidation-induced strengthening of Zr/Nb nanoscale multilayers
published pages: 1-10, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2016.09.021
Acta Materialia 122 2019-07-04
2018 A. Rodríguez-Veiga, B. Bellón, I. Papadimitriou, G. Esteban-Manzanares, I. Sabirov, J. LLorca
A multidisciplinary approach to study precipitation kinetics and hardening in an Al-4Cu (wt. %) alloy
published pages: 504-519, ISSN: 0925-8388, DOI: 10.1016/j.jallcom.2018.04.284
Journal of Alloys and Compounds 757 2019-07-04
2018 L.W. Yang, C.Y. Wang, M.A. Monclús, L. Lu, J.M. Molina-Aldareguía, J. Llorca
Influence of temperature on the strain rate sensitivity and deformation mechanisms of nanotwinned Cu
published pages: 54-59, ISSN: 1359-6462, DOI: 10.1016/j.scriptamat.2018.05.018
Scripta Materialia 154 2019-07-04
2018 Sarra Haouala, Javier Segurado, Javier LLorca
An analysis of the influence of grain size on the strength of FCC polycrystals by means of computational homogenization
published pages: 72-85, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2018.01.024
Acta Materialia 148 2019-07-04
2017 J. Snel, M. A. Monclús, M. Castillo-Rodríguez, N. Mara, I. J. Beyerlein, J. Llorca, J. M. Molina-Aldareguía
Deformation Mechanism Map of Cu/Nb Nanoscale Metallic Multilayers as a Function of Temperature and Layer Thickness
published pages: 2214-2226, ISSN: 1047-4838, DOI: 10.1007/s11837-017-2533-1
JOM 69/11 2019-07-04
2018 R. Santos-Güemes, G. Esteban-Manzanares, I. Papadimitriou, J. Segurado, L. Capolungo, J. LLorca
Discrete dislocation dynamics simulations of dislocation- θ ′ precipitate interaction in Al-Cu alloys
published pages: 228-244, ISSN: 0022-5096, DOI: 10.1016/j.jmps.2018.05.015
Journal of the Mechanics and Physics of Solids 118 2019-07-04
2019 G. Esteban-Manzanares, E. Martínez, J. Segurado, L. Capolungo, J. LLorca
An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys
published pages: 189-201, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2018.09.052
Acta Materialia 162 2019-04-18
2018 Z. Liu, M.A. Monclús, L.W. Yang, M. Castillo-Rodríguez, J.M. Molina-Aldareguía, J. LLorca
Tensile deformation and fracture mechanisms of Cu/Nb nanolaminates studied by in situ TEM mechanical tests
published pages: 60-65, ISSN: 2352-4316, DOI: 10.1016/j.eml.2018.10.007
Extreme Mechanics Letters 25 2019-04-18
2019 D. Tourret, M.M. Francois, A.J. Clarke
Multiscale dendritic needle network model of alloy solidification with fluid flow
published pages: 206-227, ISSN: 0927-0256, DOI: 10.1016/j.commatsci.2019.02.031
Computational Materials Science 162 2019-08-29
2019 Irene J. Beyerlein, Shuozhi Xu, Javier Llorca, Jaafar A. El-Awady, Jaber R. Mianroodi, Bob Svendsen
Alloy design for mechanical properties: Conquering the length scales
published pages: 257-265, ISSN: 0883-7694, DOI: 10.1557/mrs.2019.67
MRS Bulletin 44/4 2019-08-29
2019 Jingya Wang, Weisen Zheng, Guanglong Xu, Javier Llorca, Yuwen Cui
High-throughput extraction of the anisotropic interdiffusion coefficients in hcp Mg–Al alloys
published pages: 237-246, ISSN: 0925-8388, DOI: 10.1016/j.jallcom.2019.07.084
Journal of Alloys and Compounds 805 2019-08-29
2019 H. Liu, I. Papadimitriou, F.X. Lin, J. LLorca
Precipitation during high temperature aging of Al−Cu alloys: A multiscale analysis based on first principles calculations
published pages: 121-135, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2019.01.024
Acta Materialia 167 2019-08-29
2019 J.-Y. Wang, N. Li, R. Alizadeh, M.A. Monclús, Y.W. Cui, J.M. Molina-Aldareguía, J. LLorca
Effect of solute content and temperature on the deformation mechanisms and critical resolved shear stress in Mg-Al and Mg-Zn alloys
published pages: 155-165, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2019.03.027
Acta Materialia 170 2019-08-29

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