4th World Congress on Integrated Computational Materials Engineering (ICME 2017): ICME Design Tools and Application - 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 I
Location: Ann Arbor Marriott Ypsilanti at Eagle Crest

2:00 PM  Cancelled
Interoperability and Simulation Platforms for ICME: Adham Hashibon1; 1Fraunhofer IWM
    The success of ICME hinges on the availability of capable computational modelling tools that can be readily integrated in complex workflows describing complex materials behaviour on multiple scales. Open Simulation Platforms (OSP) offer means to link and couple various existing and well established simulation tools as well as post and pre-processing tools into one computational environment that cover all models and scales. The underlying framework should provide a layer of interoperability to facilitate efficient linking and coupling between existing tools each having its own data structures and semantics. In this talk, a metadata schema allowing both semantic and syntactic interoperability layers between different computational and experimental tools and methods will be presented. The metadata schema as implemented within the SimPhoNy Open Simulation environment will be demonstrated along with various applications linking atomistic and continuum models. An extension of the schema to describe experimental data as well as process parameters will also be demonstrated.

2:30 PM  
ICME-based Alloy Design for New Lightweight Titanium Alloys: Zhi Liang1; Jiashi Miao1; Alan Luo1; James Williams1; Anil Sachdev2; 1The Ohio State University; 2General Motors
    Integrated Computational Materials Engineering (ICME) is an important approach used in materials design and process development. In this paper, computational phase equilibrium based on CALPHAD (CALculation of PHAse Diagrams) methodology has been used to design new cost-effective titanium alloys. The Ti-Al-Fe-B-C system was selected as an example to illustrate the role of ICME in the alloy design process. Several Ti-rich alloys in Ti-Al-Fe-B-C system were investigated for phase equilibria and transformation paths during solidification and heat treatment. This paper presents an ongoing effort to broaden the application of the ICME approach in accelerating the design of multi-component titanium alloys for structural applications.

2:50 PM  
First Principle Investigation of Interfacial Energetics Between Ag Alloys and Amorphous SiO2: Mingfei Zhang1; Liang Qi1; 1University of Michigan-Ann Arbor
    Alloy/amorphous interfaces are among most important heterogeneous structures because various thin films are present in optical coatings, semiconductor devices and catalysts. From the thermodynamic point of view, the most critical property to determine thin film quality lies in the adhesion energy of interface. To obtain alloy/amorphous interfaces with strong adhesion requires detailed investigations at atomistic scale. However, interface study of alloy/amorphous at atomistic scale is challenging. To study this system, we need to be mindful of two major problems: to obtain the correct atomistic structures at the interface and to generate the proper alloy distribution near the interface. In order to solve the first problem, we combine long-time classical MD and ab-initio MD to get the amorphous SiO2 structures and SiO2-Ag interfacial structures. For the second problem, we use Special Quasi-random Structure (SQS) to generate multiple random alloy distribution near the interface and obtain the average effect, in which way these configurations can be good representations of the statistical ensemble. By combing these two methods, we examine the alloying effects ( 10 at% with each of the 3d transition metals as the alloy element) on the adhesion energy between Ag and amorphous SiO2, and discuss their trends based on electronic structures.

3:10 PM  
High-throughput Computational Design of Heteroepitaxial Metals with Novel Properties: Yang Wang1; Samuel Reeve1; Alejandro Strachan1; 1Purdue University
    Underlying any materials response to mechanical deformation or temperature change is its free energy landscape, the free energy as a function of lattice parameter (or other relevant reaction coordinate). We demonstrate an approach for designing metamaterials via heteroepitaxial integration of metals based on the features of their free energy landscapes. With appropriate combinations of metals unprecedented properties are made possible: ultra-low stiffness, ultra-low thermal expansion and martensitic behavior from non-martensitic components. We conduct density functional theory (DFT) simulations and use the PRISM Uncertainty Quantification (PUQ) software to establish a library of free energy landscapes for a wide range of face-centered cubic (FCC) and body-centered cubic (BCC) metals. Combinatorial searches of these landscapes for the desirable properties above point to potentially interesting superlattice systems. We show that the properties of direct DFT simulations for heteroepitaxial superlattices along the Bain path agree with analytical combination of the free energy landscape of individual constituents. This method of free energy landscape engineering enables efficient direction of further computational and experimental studies of epitaxially integrated metals with novel properties.

3:30 PM Break

3:50 PM  
ICME-based Process and Alloy Design for Vacuum Carburized Steel Components with High Potential of Reduced Distortion: Hamidreza Farivar1; Gerald Rothenbucher2; Ulrich Prahl1; Ralph Bernhardt2; 1Steel Institute, RWTH Aachen University; 2Simufact Engineering GmbH
    Carburized steel components are usually quenched from a hardening temperature, which lies in a complete austenitic phase, to room temperature. This leads to a microstructure comprised of mostly martensite plus bainite giving rise to unwanted heat-treatment-induced distortion. However, having a soft phase of ferrite dispersed throughout the microstructure can be quite effective in this regard. This is attributed to the capability of ferrite in accommodating the plasticity resulted from austenite-to-martensite transformation expansion. In the context of this work, it is demonstrated that how a proper selection of chemical compositions and a hardening temperature can greatly suppress the associated distortion. Hence, in order to systematically design a new steel alloy which fits to the above mentioned conditions, an ICME-based methodology has been employed. Thus, a series of calculations have been carried out by means of the well-known thermodynamic-based software Thermo-Calc® and the scripting language of Python. The austenite to ferrite phase transformation kinetics is also captured by the software DICTRA® generating a virtual TTT (Time-Temperature-Transformation) diagram which is subsequently utilized for further finite element simulations in the software Simufact.forming®. The carburizing process, the following phase transformations and the effect of the developed microstructure on the final distortion are simulated in macro-scale through Simufact.forming. The finite-element-based results of the Simufact.forming have in turn been enhanced by the results of the above-mentioned thermodynamic-based computational tools. At a later stage the simulation outcomes are experimentally validated by employing Navy C-Ring specimens.

4:10 PM  
ICME for Product Development: Role of Multi-scale Models of Casting in Optimizing Product Quality and Cost: Ashwani Pandey1; Tushar Telmasre1; Amarendra Singh1; 1IIT Kanpur
    The properties and quality of any cast products are defined in terms of its structure, micro- and macro, and defects such as micro- and macro-segregation of solute and impurities, inclusions, micro- and macro-porosity, cracks, etc. The structure and defects, in turn, are dependent on the process parameters of incoming liquid metal such as temperature, composition, and the level of impurities and the process and design parameters of casting. Downstream operations as well as final product quality are majorly influenced by the quality of the cast product. Defect minimization in casting is therefore of great importance. Also, there is a cost associated with defect minimization. In the context of ICME, defect minimization is closely related to defect quantification with the help of predictive models of casting. Though individual aspects of various phenomena of casting are well researched, the focus has seldom been from product perspective. In this paper, we present some of the recent work on the role of multi-scale model of casting in defect quantification and show how the predictive capability of the model is essential in linking the upstream and downstream operations and thereby meeting the objectives of ICME based product development.

4:30 PM  
A Systems Approach for Modeling the Dynamic Thermomechanical Response of Carbon Steels: Shengyen Li1; Steven Mates1; Mark Stoudt1; Carelyn Campbell1; Greta Lindwall1; Sindhura Gangireddy1; 1National Institute of Standards and Technology
    In manufacturing processes, workpiece materials are subjected to rapid heating, high loading rates and large plastic strains. Depending on the temperatures involved, the phase transformations that can occur may significantly affect the mechanical behavior, for example when pearlite transforms to austenite in carbon steel. To capture these processing-structure-properties relations, we have a developed a workflow platform to integrate data collection, model simulation, and software applications. Within this platform, microstructure information, thermomechanical data, and mechanical measurements are all easily entered in the Materials Data Curation System (MDCS). This allows the data to be easily transformed and used with other software. For example, simple scripts allow all the SEM micrographs to be access and analyzed by image processing software to determine phase fraction values, which are then stored in the MDCS for later use with other models. CALPHAD-based phase equilibrium calculations are integrated with precipitation and phase transformation models. These results are then integrated with the experimental data and constitutive models to predict time-dependent plastic deformation under rapid heating and loading. This flexible design framework enables the integration of experimental data and composition-dependent models to rapidly develop processing-structure-property relations.

4:50 PM  
Thermocalc Tooling Aided Alloy Design and Processing Optimization for Stainless Steels: laizhu Jiang1; Binghe xiang1; 1Tsingtuo Group
    Both the product development and the processing optimization for stainless steels have been extensively carried out through Thermocalc Tooling simulation. Two very important examples were presented here. One is regarding alloy design and hot working temperature assessment for two super duplex stainless steel grads, namely 2507 and 2760. The alloy design is very well balanced among PREN(pitting corrosion resistance=Cr+3.3Mo+16N), austenite/ferrite phase constitution, intermetallic phase precipitation and the cost based on property diagram via Thermocalc Tooling. The hot working temperature was optimised giving excellent surface quality qith crack free. The final products have been sucessfully produced in industry with excellent corrosion performance and the surface quality. Another example is regarding alloy design and continuous casting parameters for nickel saving austenitic stainless steels. Both the surface quality and the excellent cold formability are ensured through modification of chromium and manganese contents within the norminal chemical composion range based on Thermocalc Tooling.