Moleculer Dynamics Study of the Thermodynamic Shear Deformation in TiAl/Ti3Al System

Yong Li Liu; Jian Zhi Bao; Lin Zhang; Shao Qing Wang; Heng Qiang Ye

doi:10.4028/www.scientific.net/MSF.689.168

Paper Titles

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Microstructure Evolution and Analysis of a Single Crystal Nickel-Based Superalloy during Tensile Creep
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Molecular Dynamics Simulation of Anisotropic Corrosion-Induced Stress in Fe Single Crystal
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Moleculer Dynamics Study of the Thermodynamic Shear Deformation in TiAl/Ti₃Al System
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Numerical Simulation of 300mm CZ Silicon Crystal Growth with Axial Magnetic Fields
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Phase-Field Simulation of δ-Ni₂Si Precipitation in Cu-Ni-Si Alloys
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Shrinkage Porosity Simulation of Spheroidal Graphite Iron Castings Based on Macro-Micro Models
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Simulation of Melting Infiltration Process of Phase Change Material in Fiber Porous Ceramic
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HomeMaterials Science ForumMaterials Science Forum Vol. 689Moleculer Dynamics Study of the Thermodynamic...

Moleculer Dynamics Study of the Thermodynamic Shear Deformation in TiAl/Ti₃Al System

Abstract:

TiAl alloys have great potential because of its low density and the outstanding performance at high temperature. However, the brittleness influences its industrialization process. It is known that the macroscopic nature is greatly influenced by its microscopic structure, and the fault development plays a vital role during the material working process. The paper performed the molecular dynamics (MD) study of the thermodynamic shear deformation in TiAl/Ti₃Al system to promote the understanding in this aspect. Above all, we adopt a special shear deformation model based on the experimental consideration, and conduct the optimal calculation of the related parameters. Then, a series of thermodynamic deformation simulation were carried out using the previous optimized model. The analysis of the potential variation and the structural snapshots showed that the shear deformation is related with the “stick-slip” behavior. The Ti₃Al (TiAl) shows obvious (little) covariant deformation stage before the initiation of the fault transition. For Ti₃Al region near the interface, the final structure is the continued FCC stacking. For TiAl, twin and SISF are observed and the block of twin is the main remnant. The atomic diffusion is locally observed in Ti3Al phase. The interface transits the energy and counterpoises the deformation between the hetero-phases.