Research progress of molecular dynamic calculation on titanium alloys for aero-engine

Abstract

With the improvement of thrust-to-weight ratio and other properties of future aero-engine，the high temperature mechanical property and structural stability of titanium alloy components are required. The limitation of traditional experiments in time and space scale has become increasingly prominent，and it is difficult to deeply study the microscopic transient phenomena and mechanisms. Moreover，the molecular dynamics（MD）calculation method takes the atomic/molecular model as the calculation object，on the basis of Newton classical mechanics and empirical parameters，the calculation efficiency is greatly improved compared with the quantum calculation method. Therefore，MD has become an important method to optimize the process parameters and calculate the microstructure properties of aero-engine titanium alloy. Based on an overview of the basic principle of MD computing space and time scale advantages，this paper reviews the relevant domestic and foreign achievements in the study of molding，microstructure characterization and performance testing of aero-engine titanium alloys by MD method in recent years，as well as representative conclusions that contribute to the improvement of high temperature resistance of aero-engine titanium alloys. Finally，the future prospect is discussed based on the demand for MD computing technology for aircraft engine titanium alloys，thus pointing out the challenges faced on the following aspects，including high-throughput composition design based on MD computing method，training molecular force fields for mature titanium alloy systems，and introducing the new ReaxFF（Reactive Force Field）into the study of combustion mechanisms.

Keywords

• titanium alloy for aero-engine
• molecular dynamics
• molecular force field
• numerical calculation