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<p>Titanium alloys have been widely used in aerospace and biomedical fields for decades due to their high strength, low density, excellent corrosion resistance, and good biocompatibility. With increases in manufacturing ability and cost reduction, titanium alloys have started to gradually enter the automobile industry. In order to understand the atomic mechanisms governing deformation and transformation, and facilitate rational design of alloys according to the specific needs of each application, MD simulations have been carried out mainly on titanium, with some comparison with other metals. It was shown that interactions between dislocations, and that between dislocation and various microstructural features, such as grain boundaries and precipitates, form various substructures and strongly affect the mechanical properties. It was found that dislocations of various kinds may have different effects on the nucleation of precipitates and microstructure evolution, thus affecting mechanical properties. Their systematic engineering during processing should thus be carefully considered.</p>

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Molecular Dynamics Simulation of the Atomic Mechanisms of Deformation and Phase Transformation in Titanium Alloys

  • 期刊论文

  • 发表日期：

    2025年4月18日

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  • Dongsheng Xu,
  • Zhichao Meng,
  • Hui Guo,
  • Qili Bao,
  • Mengli Wang,
  • Hao Wang,
  • Xuexiong Li,
  • Jinhu Zhang,
  • Zibo Zhao,
  • Qingjiang Wang,
  • Anil K. Sachdev,
  • Rui Yang

摘要

Titanium alloys have been widely used in aerospace and biomedical fields for decades due to their high strength, low density, excellent corrosion resistance, and good biocompatibility. With increases in manufacturing ability and cost reduction, titanium alloys have started to gradually enter the automobile industry. In order to understand the atomic mechanisms governing deformation and transformation, and facilitate rational design of alloys according to the specific needs of each application, MD simulations have been carried out mainly on titanium, with some comparison with other metals. It was shown that interactions between dislocations, and that between dislocation and various microstructural features, such as grain boundaries and precipitates, form various substructures and strongly affect the mechanical properties. It was found that dislocations of various kinds may have different effects on the nucleation of precipitates and microstructure evolution, thus affecting mechanical properties. Their systematic engineering during processing should thus be carefully considered.