Almyras G A, Sangiovanni D G, Sarakinos K
Nanoscale Engineering Division, Department of Physics, Chemistry, and Biology, Linköping University, SE 581 83 Linköping, Sweden.
Atomistic Modelling and Simulation, ICAMS, Ruhr-Universität Bochum, D-44801 Bochum, Germany.
Materials (Basel). 2019 Jan 10;12(2):215. doi: 10.3390/ma12020215.
We present a modified embedded atom method (MEAM) semi-empirical force-field model for the TiAlN (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 TiAlN (0 < x < 1) alloys. The successful outcome of the validation underscores the transferability of our model, opening the way for large-scale molecular dynamics simulations of, e.g., phase evolution, interfacial processes, and mechanical response in Ti-Al-N-based alloys, superlattices, and nanostructures.
我们提出了一种适用于TiAlN（0≤x≤1）合金体系的改进型嵌入原子方法（MEAM）半经验力场模型。通过自适应模拟退火（ASA）最小化方案确定的MEAM参数，针对约40种元素、二元和三元Ti-Al-N结构与构型，在0 K平衡体积、弹性常数、内聚能、混合焓和点缺陷形成能方面优化了模型的预测。随后，针对关键二元Ti-N和Al-N相的已知有限温度热力学和动力学性质以及TiAlN（＜x＜1）合金的性质，对该模型的可靠性进行了全面验证。验证的成功结果突出了我们模型的可转移性，为基于Ti-Al-N的合金、超晶格和纳米结构中的相演变、界面过程和力学响应等大规模分子动力学模拟开辟了道路。
