Park Young Ho, Hijazi Iyad
Department of Mechanical & Aerospace Engineering Department, New Mexico State University, Las Cruces, New Mexico, 88003, USA.
Mechanical Engineering Department, Marshal University, Huntington, WV, 25755, USA.
J Mol Model. 2017 Apr;23(4):108. doi: 10.1007/s00894-017-3288-x. Epub 2017 Mar 11.
Palladium hydrides (Pd-H) research is an important topic in materials research with many practical industrial applications. The complex behavior of the Pd-H alloy system such as phase miscibility gap, however, presents a huge challenge for developing reliable computational models. The embedded atom method (EAM) offers an advantage of computational efficiency and being suited to the metal-hydride system. We propose a new EAM interatomic potential for the complete mathematical modeling of palladium hydride. The present interatomic potential well predicts the lattice constant, cohesive energy, bulk modulus, other elastic constants, and stable alloy crystal structures during molecular dynamics simulations. The phase miscibility gap is also accurately predicted for the Pd-H system using the present potential. To our knowledge, only two Pd-H EAM potentials were used for predicting the phase miscibility gap for the PdH system. The predicted values from these works, however, considerably deviated from the experimental result, which hinders further application to the palladium hydride system. The present potential is reliably accurate and can be used to study the Pd-H system with its compete description of the mathematical formalism.
钯氢化物（Pd - H）研究是材料研究中的一个重要课题，具有许多实际工业应用。然而，Pd - H合金体系的复杂行为，如相混溶间隙，给开发可靠的计算模型带来了巨大挑战。嵌入原子法（EAM）具有计算效率高且适用于金属 - 氢化物体系的优势。我们提出了一种新的EAM原子间势，用于对钯氢化物进行完整的数学建模。当前的原子间势在分子动力学模拟中能很好地预测晶格常数、内聚能、体模量、其他弹性常数以及稳定的合金晶体结构。使用当前的势也能准确预测Pd - H体系的相混溶间隙。据我们所知，仅有两种Pd - H EAM势用于预测PdH体系的相混溶间隙。然而，这些研究的预测值与实验结果有很大偏差，这阻碍了其在钯氢化物体系中的进一步应用。当前的势具有可靠的准确性，可用于通过其完整的数学形式描述来研究Pd - H体系。
