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SUMMARY:A multiscale modelling strategy for virtual design of metallic all
 oys - Prof Javier LLorca\, IMDEA Materials Institute\, University of Madri
 d
DTSTART:20170203T140000Z
DTEND:20170203T150000Z
UID:TALK69658@talks.cam.ac.uk
CONTACT:Hilde Hambro
DESCRIPTION:A MULTISCALE MODELING STRATEGY FOR \nVIRTUAL DESIGN OF METALLI
 C ALLOYS\n\nJavier LLorca\n\nIMDEA Materials Institute\, c/ Eric Kandel 2\
 , 28906 – Getafe\, Madrid\, Spain &\nDepartment of Materials Science\, P
 olytechnic University of Madrid\, 28040 – Madrid\, Spain\n\n\n\nA simula
 tion roadmap is presented to carry out virtual design\, virtual processing
  and virtual testing of metallic alloys for engineering applications. The 
 strategy is based on a bottom-up\, multiscale modelling approach which run
 s along two parallel lines: simulation of the microstructural development 
 during processing (virtual processing) and simulation of the mechanical be
 havior form the microstructure (virtual testing). Modeling efforts begin w
 ith ab initio simulations and bridging of the length and time scales is ac
 complished through different strategies which encompass the whole range of
  length and time scales required by virtual design\, virtual processing an
 d virtual testing. Nevertheless\, not everything can or should be computed
  and critical experiments are an integral part of the strategy for the cal
 ibration and validation of the multiscale strategies at different length s
 cales. \n\nTwo examples of application of the different parts of the strat
 egy for virtual processing and virtual testing are presented in detail. Th
 e first one deals with the prediction of size and morphology of the θ' pr
 ecipitates during high temperature aging of Al-4wt.% Cu alloys. The lattic
 e parameters and elastic constants of θ' precipitates and of the α-Al ma
 trix were calculated using first principles density functional theory\, wh
 ereas the interfacial energy between θ' phase and α-Al matrix was determ
 ined by means of molecular dynamics. This information was used to analyze 
 the equilibrium shape and the evolution of θ' precipitates using the phas
 e field method. The second one is focused on the prediction of the mechani
 cal properties of two different polycrystalline alloys (AZ31 Mg alloy and 
 IN718 Ni-based superalloy) by means of computational homogenization of a r
 epresentative volume element of the microstructure which was built with th
 e grain size\, shape and orientation distributions of the material. The me
 chanical behavior of each grain was simulated by means of a crystal plasti
 city model which takes into the effect of twinning (in the case of Mg allo
 ys) as well as evolution of the critical resolved shear stress with deform
 ation in each slip system (including viscoplastic effects as well self and
  latent hardening). The parameters of the crystal plasticity model were de
 termined following different strategies for each alloy. In the case of IN7
 18 Ni-based superalloy\, they were obtained from compression tests in micr
 opillars milled from grains of the polycrystal in different orientations s
 uited for single\, double (coplanar and non coplanar) and multiple slip. I
 n the case of AZ31 Mg alloy\, an inverse optimization strategy was develop
 ed to determine the single crystal properties from experimental results of
  the mechanical behavior of polycrystals.\n
LOCATION:LR4\, Department of Engineering
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