Deformation Behavior Study of Single Crystal BaPt2 Compound Using Parameterized Embedded-Atom Method Potential: Part 2—Ratcheting Characteristics

Abstract

Abstract. The unavailability of embedded-atom method (EAM) potential for the Platinum–Barium (Pt–Ba) alloy system, which is an enticing choice as cathodes for magnetron amplifiers due to their high electron emission coefficient and excellent work function. The parameterization of an EAM potential for this alloy system has been described in part 1 portion. Studying different deformation mechanisms is crucial for these kinds of alloy systems in order to implement them in critical engineering applications. Tensile and creep characteristics have already been reported in part 1, along with the validation of density, cohesive energy, and elastic properties. Here, a list of other fundamental properties, such as lattice constant, surface energy, and lattice thermal conductivity, have been investigated via molecular dynamics (MD) simulation and compared with density-functional theory (DFT) analysis to concretize the accuracy of the potential. Thereafter, MD simulation has been used to study the deformation behavior of single crystal BaPt2 compound under asymmetric cyclic loading having “R” (stress ratio) of −0.2, −0.4, and −0.6 at different temperatures ranging from 300 K to 1600 K using the parameterized EAM potential. A constant strain rate of 108/s has been used in this present study. Although variations in strain axis are not significant, an increase in ratcheting strain with the increment in temperature and an increase in strain accumulation with the decrease in magnitude of stress ratio have been observed. Strain amplitude decreases and stabilizes at a terminal value, as observed from the strain cycle plot.