Deformation Behavior Study of Single Crystal BaPt2 Compound Using Parameterized Embedded-Atom Method Potential—Part 1: Tensile and Creep Characteristics

Abstract Platinum-barium (Pt-Ba) alloy cathodes are promising for magnetron amplifiers due to their high electron emission coefficient and excellent work function. High-temperature deformation characteristics have the utmost importance with respect to these types of metal alloy cathodes. Molecular dynamics (MD) simulations have been carried out to study tensile and creep deformation characteristics of a single crystal BaPt2 compound using a parameterized embedded-atom method (EAM) potential. The force-matching methodology and an optimization approach using converged density-functional theory (DFT) datasets have been used in this work to parameterize an EAM potential for the Pt-Ba alloy system. A list of fundamental properties, such as density, cohesive energy, and elastic properties, has been investigated via MD simulation, and these properties have been verified with the help of DFT analysis to examine the performance of the potential. Tensile deformation characteristics have been carried out at different temperatures from 300 K to 1600 K for strain rates of 108/s, 109/s, 1010/s, and 1011/s. Ductile characteristics have been found, as supported by Pugh's criterion. In addition, creep characteristics have been studied at different loads ranging from 100 MPa to 400 MPa for temperatures 0.3 Tm, 0.6 Tm, and 0.8 Tm (i.e., Tm is the melting temperature), where no tertiary region has been observed. Additionally, X-ray diffraction spectra and radial distribution characteristics have also been visualized through MD simulation.