Cheng Y-T, Liang T, Martinez J A, Phillpot S R, Sinnott S B
Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611, USA.
J Phys Condens Matter. 2014 Jul 2;26(26):265004. doi: 10.1088/0953-8984/26/26/265004. Epub 2014 Jun 6.
This work presents a new empirical, variable charge potential for TiN systems in the charge-optimized many-body potential framework. The potential parameters were determined by fitting them to experimental data for the enthalpy of formation, lattice parameters, and elastic constants of rocksalt structured TiN. The potential does a good job of describing the fundamental physical properties (defect formation and surface energies) of TiN relative to the predictions of first-principles calculations. This potential is used in classical molecular dynamics simulations to examine the interface of fcc-Ti(0 0 1)/TiN(0 0 1) and to characterize the adsorption of oxygen atoms and molecules on the TiN(0 0 1) surface. The results indicate that the potential is well suited to model TiN thin films and to explore the chemistry associated with their oxidation.
这项工作在电荷优化多体势框架下，为TiN体系提出了一种新的经验性可变电荷势。通过将势参数与岩盐结构TiN的生成焓、晶格参数和弹性常数的实验数据进行拟合来确定这些参数。相对于第一性原理计算的预测结果，该势在描述TiN的基本物理性质（缺陷形成和表面能）方面表现出色。此势用于经典分子动力学模拟，以研究fcc-Ti(0 0 1)/TiN(0 0 1)界面，并表征氧原子和分子在TiN(0 0 1)表面的吸附。结果表明，该势非常适合用于模拟TiN薄膜，并探索与其氧化相关的化学过程。
