Gupta Mahesh Kumar, Panwar Vinay, Mahapatra R P
Department of Mechanical Engineering, SRM Institute of Science and Technology, Delhi-NCR Campus, Modinagar, Ghaziabad, UP, 201204, India.
Mechanical Engineering Department, Netaji Subhas University of Technology, Dwarka, New Delhi, 110078, India.
J Mol Model. 2022 Jun 13;28(7):187. doi: 10.1007/s00894-022-05183-y.
Temperature, strain rate, and defects are important considerations in determining the mechanical properties of materials. The mechanical properties of nanocrystalline copper-tantalum (Cu-Ta) alloy are investigated using classical molecular dynamics simulation approach in which embedded atom method of potential with periodic boundary conditions in all directions has been adopted. Numerical simulation has been performed to predict the mechanical properties of nanocrystalline copper-tantalum alloy. The virtual tensile test has been conducted at a fixed strain rate and increasing temperature where the discreet change in temperature from 50 to 1600 K has been used as a controlling parameter. The strain rate is fixed in the direction of the principal crystallographic planes and has not been affected by the change in temperature. The mechanical properties of the Cu-Ta nanocrystalline alloy such as yield strength, ultimate strength, and Young's modulus are observed. Further, simulations are carried out to analyze the vacancy formation energy with vacancy concentration and potential energy response at discrete temperatures. Nanocrystalline Cu-Ta alloy is observed to be more susceptible to failure at high temperatures. Particularly at 300 K, the strength of nanocrystalline Cu-Ta is 6 GPa which decreases to 4 GPa at 1200 K.
温度、应变速率和缺陷是决定材料力学性能时的重要考虑因素。采用经典分子动力学模拟方法研究了纳米晶铜钽（Cu-Ta）合金的力学性能，该方法采用了在所有方向上具有周期性边界条件的嵌入原子势方法。进行了数值模拟以预测纳米晶铜钽合金的力学性能。在固定应变速率和不断升高的温度下进行了虚拟拉伸试验，其中温度从50 K到1600 K的离散变化被用作控制参数。应变速率在主要晶面方向上固定，不受温度变化的影响。观察了Cu-Ta纳米晶合金的力学性能，如屈服强度、极限强度和杨氏模量。此外，还进行了模拟，以分析在离散温度下空位形成能与空位浓度和势能响应的关系。观察到纳米晶Cu-Ta合金在高温下更容易失效。特别是在300 K时，纳米晶Cu-Ta的强度为6 GPa，在1200 K时降至4 GPa。
