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Meeting 2027 TMS Annual Meeting & Exhibition
Symposium Algorithms Development in Materials Science and Engineering
Presentation Title The Lattice Parameter and its Role in Alloy Development
Author(s) Trevor Hastings, Doguhan Sariturk, Raymundo Arróyave
On-Site Speaker (Planned) Trevor Hastings
Abstract Scope The crystal lattice parameter (LP) is a cornerstone property in materials science. This property has been utilized in a myriad of ways leading to the calculation and categorization of material structures. There is both a need for LP measurements to be state of the art and a competing need to predict values of acceptable fidelity at high-throughput rates. In recent years, CALPHAD & DFT screening capabilities for lattice parameters of new materials have remarkably improved, approaching uncertainties of the best possible measurements. Literature databases in this field remain somewhat localized, making it difficult to understand the efficacy of predictive methods at a glance. This work presents an assessment of LP measurement and prediction techniques, showcasing the accuracy of standout computational methods against hundreds of experimental measurements. Examples of utilizing LP's for materials design are presented with academic and research applications.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Modeling and Simulation, Other

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A Validated ML-Potential Model to Quantum Algorithms Workflow for Constraint-Aware Defect-Configuration Search in Rare Earth Elements Doped ZrO₂
Accelerating phase field simulations of microstructure evolution in additive manufacturing via tensor decomposition
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AI-Assisted Evaluation of Deformation During In Situ Micropillar Compression of Irradiated Ferritic/Martensitic Steels
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An Efficient Approach to Path Planning in a High Dimensional Thermo-Spatial Material System for Optimal Gradient Materials
An improved phase-field model for grain growth with arbitrary misorientation-dependence of grain boundary energy
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Automated Microstructure Reconstruction, Mesh Generation, and Deep Learning Algorithms for Modeling Materials
Autoregressive latent diffusion for 3D polycrystalline material dynamics
BESFEM: Battery Electrode Simulation using Finite Element Method
BlobNet: A New Lattice-Agnostic Tool for Angstrom Resolution Atom Finding
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Chemical Basis Sets and Average-atom Potentials for Disordered Multicomponent Alloys
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Low-Rank Tensor Completion for Multi-Property Prediction of Polymers
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The Lattice Parameter and its Role in Alloy Development
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