Semi-Empirical Force-Field Model for the Ti1-xAlxN  (0 ≤ x ≤ 1) System.

ABSTRACT: We present a modified embedded atom method (MEAM) semi-empirical force-field model for the Ti1-xAlxN (0 ≤ x ≤ 1) alloy system. The MEAM parameters, determined via an adaptive simulated-annealing (ASA) minimization scheme, optimize the model's predictions with respect to 0 K equilibrium volumes, elastic constants, cohesive energies, enthalpies of mixing, and point-defect formation energies, for a set of ≈40 elemental, binary, and ternary Ti-Al-N structures and configurations. Subsequently, the reliability of the model is thoroughly verified against known finite-temperature thermodynamic and kinetic properties of key binary Ti-N and Al-N phases, as well as properties of Ti1-xAlxN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, openin

SUBMITTER: Almyras GA 

PROVIDER: S-EPMC6356630 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature