Ab initio based empirical potential used to study the mechanical properties of molybdenum

Density-functional theory energies, forces, and elastic constants determine the parametrization of an empirical, modified embedded-atom method potential for molybdenum. The accuracy and transferability of the potential are verified by comparison to experimental and density-functional data for point defects, phonons, thermal expansion, surface and stacking fault energies, and ideal shear strength. Searching the energy landscape predicted by the potential using a genetic algorithm verifies that it reproduces not only the correct bcc ground state of molybdenum but also all low-energy metastable phases. The potential is also applicable to the study of plastic deformation and used to compute energies, core structures, and Peierls stresses of screw and edge dislocations. Molybdenum's high strength and high-temperature stability make this refractory metal very attractive for use in advanced process technologies. The motion of dislocations is generally accepted to be responsible for the complex deformation behavior of this transition metal. 1-8 In recent years progress has been made on the description of the properties of screw dislocations using density-functional theory (DFT), tight- binding calculations, and empirical potentials. 9-19 However, DFT and tight-binding techniques are limited to small system sizes, which is problematic due to the long-range strain field of dislocations, and current empirical potentials lack the required accuracy for the description of the dislocation structure. Simulations of dislocation motion and interactions require efficient interatomic potentials which accurately describe the dislocation energies, core structures, and motion. In this work we develop an empirical potential for Mo which predicts the ideal shear strength, generalized stacking fault en- ergies, energies of dislocations, and the Peierls stress and core structure of the � 111� /2 screw dislocation. The potential form is given by the modified embedded-atom method (MEAM) and the potential parameters are optimized usingabinitio energies, lattice parameters, forces, and elastic constants. Section II describes the calculations for the DFT database, the functional form of the MEAM potential, and the optimization of the potential parameters to the DFT database. The accuracy of the potential for structural, elastic, and defect properties is verified in Sec. III by comparison to DFT results and experiments. A genetic algorithm search of the energy landscape of the MEAM potential confirms that the potential reproduces the correct bcc ground state and predicts several low-energy metastable structures whose energies agree well with DFT results. Results of the MEAM potential for formation energies of point defects, phonon dispersion, thermal expansion, surface energies, ideal shear strength, and generalized stacking faults for the MEAM potential closely match DFT results and available experimental data. In Sec. IV we apply the potential to determine energies and Peierls stresses of the screw and edge dislocation in bcc Mo. The results show that the MEAM potential accurately describes the structural and mechanical properties of Mo and should be applicable to simulate the motion of dislocations and the plastic deformation of Mo.