4th World Congress on Integrated Computational Materials Engineering (ICME 2017): ICME Success Stories and Applications - II
Program Organizers: Paul Mason, Thermo-Calc Software Inc.; Michele Manuel, University of Florida; Alejandro Strachan, Purdue University; Ryan Glamm, Boeing Research and Technology; Georg J. Schmitz, Micress/Aachen; Amarendra Singh, IIT Kanpur; Charles Fisher, Naval Surface Warfare Center

Wednesday 2:00 PM
May 24, 2017
Room: Salon IV
Location: Ann Arbor Marriott Ypsilanti at Eagle Crest

2:00 PM  Invited
Making Materials Data Discoverable, Accessible, Interoperable and Reusable: Efforts at NIST: Zachary Trautt1; Sunil Bhaskarla1; Chandler Becker1; Mary Brady1; Carelyn Campbell1; Philippe Dessauw1; Alden Dima1; Lucas Hale1; Robert Hanisch1; Ursula Kattner1; Kenneth Kroenlein1; Chris Muzny1; Marcus Newrock1; Adele Peskin1; Raymond Plante1; Sheng-Yen Li1; Pierre-François Rigodiat1; Guillaume Sousa Amaral1; Xavier Schmitt1; James Warren1; Sharief Youssef1; 1National Institute of Standards and Technology
     There is increasing recognition of the need to improve the discovery, access, interoperability, and reusability of scholarly data, which is also a central aspect of the Materials Genome Initiative (MGI) [1]. Tremendous progress has been made in the five years since the launch of the MGI [2], specifically in the area of data discovery and access through the creation of materials resource registries and materials data repositories [3]. However, significant challenges remain in improving the interoperability and reusability of materials data. We will give a brief overview of NIST efforts in creating materials resource registries and materials data repositories, followed by a detailed overview of NIST efforts to: (i) facilitate the development of modular data schemas in materials science, and (ii) enable their discovery, access, interoperability, and reusability through the creation of a schema repository and registry. [1] Warren JA, Boisvert RF. Technical Report NIST IR 7898. [2] https://mgi.nist.gov/mgi-5th-anniversary-accomplishments[3] Dima A, Bhaskarla S, Becker C, Brady M, Campbell C, Dessauw P, Hanisch R, Kattner U, Kroenlein K, Newrock M, Peskin A, Plante R, Li S-Y, Rigodiat P-F, Amaral GS, Trautt Z, Schmitt X, Warren J, Youssef S. JOM 2016;68:2053.

2:30 PM  
Computer-Aided Accelerated Development of Multi-phase TRIP-Assisted Steels: Shengyen Li1; Berham Basha2; Taymaz Jozaghi3; Miles Stopher2; Pejman Honarmandi3; Ibrahim Karaman3; Pedro Rivera Diaz del Castillo2; Raymundo Arroyave3; 1National Institute of Standards and Technology; 2University of Cambridge; 3Texas A & M University
     In this work, we present recent work on the accelerated development of a TRIP-Assisted Steel. The design framework builds (inverse) linkages connecting desired performance to microstructure (represented by phase constitution) and required chemistry and processing schedules. Specifically, recently develop thermodynamic and kinetic models connecting chemistry and heat treatment schedules (Intercritical Annealing, IA, and Bainite Isothermal Transformation, BIT) to phase constitution are coupled to models for the flow stress of composite microstructures based on irreversible thermodynamics of dislocation evolution are combined in order to establish chemistry/processing-microstructure-properties/performance relationships. These relationships are exploited within an evolutionary-based optimization framework to identify the optimal chemistry and processing conditions. The prescribed 'material recipe' is then verified experimentally. The kinetics of microstructure evolution during IA and BIT are characterized through conventional microstructural as well as dilatometry means. Phase constitution is evaluated and compared with computational predictions. Finally, the mechanical performance of the designed alloy/heat treatment protocol combination isevaluated.

2:50 PM  
Multiscale, Coupled Chemo-mechanical Modeling of Bainitic Transformation during Press Hardening: Ulrich Prahl1; Mingxuan Lin1; Marc Weikamp2; Claas Hüter3; Diego Schicchi4; Martin Hunkel4; Robert Spatschek2; 1RWTH Aachen University; 2Research Center Jülich; 3Max-Planck-Institute for Iron Research; 4Stiftung Institut für Werkstofftechnik
    Press hardening offers high strength components of light-weight vehicles. In conventional processes, the martensitic microstructure is obtained through in-tool quenching of austenite. With pre-heated tools, this process can produce bainitic microstructure with improved strength ductility balance. Modeling the phase transformation during this process is a challenging problem because of two reasons. First, there is a strong coupling between mechanical load, internal stresses, chemical composition and phase transformation kinetics. Due to the displacive nature of the bainitic transformation, a large eigenstrain is expected for the bainitic ferrite, which results in elastic/elastoplastic deformation in the microstructure. Second, Bainite is a hierarchical structure spanning three length scales. We model the coupled thermochemical and thermomechanical processes under various length scales. Large elastic deformations are described using ab initio and phase field crystal simulations and linked to macroscopic formulations of nonlinear elasticity. At the mesoscopic scale, the anisotropic migration of phase boundaries, the partitioning of carbon and the consequent carbide precipitation are modeled by a multi-phase field (MPF) method coupled with elastic and crystal plasticity models. The activation of different slip systems in both BCC bainitic ferrite and FCC austenite and the rotation of local orientation are emphasized in the crystal plasticity model. At the macroscopic scale, the transformation plasticity is modeled by a finite element method. The evolution of bainite is described by the Johnson-Mehl-Avrami equation parameterized by the phase field model from the lower length scale. Finally, tests on sheet specimens are used for validation of the numerical results.

3:10 PM  
Development of Microstructure-based Multiscale Simulation Process for Hot Rolling of Duplex Stainless Steel: Mototeru Oba1; Sukeharu Nomoto1; Kazuki Mori1; Akinori Yamanaka2; 1ITOCHU Techno-Solutions Corporation; 2Tokyo University of Agriculture and Technology
    Recent improvement of multi-phase field method enables us to simulate microstructure formed by various material processes and homogenization method attracts attention as the way of bridging microstructure and macro homogenized material properties. In this paper microstructure-based multiscale simulation by bridging various commercial software, not only multi-phase field method and homogenizaiton method but also nanoscale molecular dynamics simulation and finite element method, was applied to simulate hot rolling process of duplex stainless steel [S. Nomoto, et al., Integrating Mater. Manuf. Innovation, submitted]. Multi-phase field method software MICRESS coupled with CALPHAD (Thermo-Calc) database was used to simulate microstructure evolution by columnar and equiaxed solidifications during continuous casting. Elastic property for the constituent phases in the duplex stainless steel was calculated by molecular dynamics simulation and first principle calculation. Plastic property was obtained by nanoindentation tests. Homogenization calculation of HOMAT gives macro elastic property from microstructure and property of each phase and virtual material test performed by ABAQUS serves homogenized plastic property. With the material properties hot rolling process is simulated by dynamic explicit simulation of finite element method using ABAQUS. Recrystallization by hot rolling process was performed by multi-phase field simulation using MICRESS. The results are discussed to reveal the usefulness and problem for performing microstructure based multiscale analysis.

3:30 PM Break

3:50 PM  
Implementing an ICME Approach to Design New Cu-Ni Alloys: Eric Lass1; Mark Stoudt1; Carelyn Campbell1; 1National Institute of Standards and Technology
    An Integrated Computational Materials Engineering (ICME) materials design approach was adopted to develop a “nickel-silver” alloy (Cu-Ni-Zn-Mn) with specific materials properties. Among the most important material properties were yield strength, work hardening behavior, electrical conductivity, color, and cost. In addition to the desired material properties, several processing constraints were considered, which included the effects of alloy composition and thermo-mechanical processing on the room temperature behavior. Experimental data collected from a series of test alloys were combined with available literature data to construct composition-dependent CALPHAD-type models of electrical conductivity and color. By employing the electrical conductivity model alone, a composition was identified in a single optimization cycle that met all alloy requirements except color. Incorporation of a color model resulted in the successful design of three alloy compositions possessing the requested combination of properties; and a series of additional, potentially more valuable alloys for future consideration.

4:10 PM  
A Decision-Based Design Method to Explore the Solution Space for Microstructure after Cooling Stage to Realize the End Mechanical Properties of the Rolled Product: Anand Blau Nellippallil1; Vignesh Rangaraj1; Janet Allen1; Farrokh Mistree1; B.P. Gautham2; Amarendra Singh3; 1The University of Oklahoma; 2Tata Consultancy Services; 3The Indian Institute of Technology, Kanpur
     Manufacturing a product involves a host of unit operations and the end properties of the manufactured product depends on the processing steps carried out in each of these unit operations. In order to couple the material processing-structure-property-performance spaces, both systems-based materials design and multiscale modeling of unit operations are required followed by integration of these models at different length scales (vertical integration). This facilitates the flow of information from one unit operation to another thereby establishing the integration of manufacturing processes to realize the end product (horizontal integration).In this paper, we present a goal-oriented inverse, decision-based design method using the compromise Decision Support Problem construct to achieve the vertical and horizontal integration of models by identifying the design set points for hot rod rolling process chain. We illustrate the efficacy of the method by exploring the design space for the microstructure after cooling stage that satisfies the requirements identified for the end mechanical properties of a hot rolled product. Specific requirements like managing the banded microstructure to avoid distortion in forged gear blanks are considered for the problem. The method is goal-oriented as the design solutions after exploration of microstructure space are passed in an inverse manner to cooling and rolling stages to identify the design set points in order to realize the end product. The method is generic and has the potential to be used for exploring the design space of manufacturing stages that are connected to achieve the integrated decision-based design of the product and processes.

4:30 PM  
Experimental and Numerical Study of Secondary Dendrite Arm Spacing in a New Aluminum Alloy (P-22): Huimin Wang1; Emre Cinkilic1; Alan Luo1; Xinyan Yan1; 1The Ohio State University
    EZCastTM, a new cast aluminum alloy developed by Alcoa, offers excellent castability, thermal stability, low shrinkage and superior mechanical properties for structural applications. Secondary dendrite arm spacing (SDAS) formed during casting processing has a significant impact on the mechanical properties of this new alloy. Accurate prediction of SDAS is an important link in the Integrated Computational Materials Engineering (ICME)-based casting design using location-specific mechanical properties. In this study, casting experiments using a step die were carried out to establish a relationship between SDAS and cooling rate for EZCastTM. A numerical model was developed based on Kattamis-Flemings’s theory and the experimental results in this study, and successfully incorporated into a commercial casting simulation package.

4:50 PM  
Crystal Plasticity Modeling and Experimental Validation of Deformation Response in Magnesium Alloy WE-43: Sriram Ganesan1; Veera Sundararaghavan1; 1Department of Aerospace Engineering, University of Michigan-Ann Arbor
     Magnesium alloys presents a wide array of unsolved scientific challenges such as the deformation response of the slip and twin systems, and the influence of dislocation interactions and twinning on tensile and fatigue behavior. A parallel 3-D crystal plasticity finite element (CPFE) open-source code has been developed based on a locally sensitive model of slip and twin system evolution. The single crystal response in this code is based on evolution laws for micro-scale state variables, namely, slip and twin system resistances. Scanning Electron Microscope (SEM)-Digital Image Correlation (DIC) experiments were conducted on WE-43 Magnesium alloys and the strain maps were compared to the corresponding maps obtained through the crystal plasticity finite element code by setting up a boundary value problem.EBSD maps of the measured microstructure were digitized to perform a quasi-2D plane stress simulation. Displacement boundary conditions were obtained from DIC results and the internal displacement distribution was predicted. The strain maps will serve to refine models for various hardening mechanisms in the Mg alloy (WE43) including interactions between crystallographic slip and twinning mechanisms. The multi-scale procedure for determining and validating polycrystalline response will also be highlighted in the presentation. The codes can be downloaded from https://github.com/prisms-center/plasticity