用固-液相(共存)法计算金属熔点的刚性程序

A. Arkundato, Wenny Maulina, L. Rohman, Ratna Dewi Syarifah, M. Ali Shafii
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引用次数: 0

摘要

熔点,特别是金属熔点,是许多应用的重要数据之一。对于开发新材料来说,充分的熔点理论是至关重要的。使用流行的相变曲线法测定熔点非常容易,但通常会高估。在目前的工作中,我们使用固液相共存的方法来确定纯金属(铁)的熔点。为此,应用分子动力学模拟获得了原子轨道的数据。根据所获得的轨迹数据,严格应用模拟(LAMMPS)和数据分析(OVITO)程序来获得准确的铁熔点。对于模拟的初始结构设计,我们使用ATOMSK程序。使用相变曲线(PCC)方法获得的铁的熔点约为2750K本文章由计算机程序翻译,如有差异,请以英文原文为准。
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Rigid Procedure to Calculate the Melting Point of Metal Using the Solid-Liquid Phase (Coexistence) Method
Melting point, particularly metal, is one of the important data for many applications. For developing new materials, adequate theories for melting point are very crucial. The determination of melting point using the popular phase-change curve method is very easy but usually overestimate. In current work, we determine the melting point of a pure metal (iron) using the method of solid-liquid phase coexistence. For this goal, molecular dynamics simulation was applied to obtain data of trajectories of atoms. Simulation (LAMMPS) and data analysis (OVITO) procedures are strictly applied to obtain the accurate melting point of iron based on the obtained trajectories data. For initial structure design of simulation, we used the ATOMSK program. The melting point of iron obtained using the phase change curve (PCC) method is about 2750 K < TPCC < 3250 K and using the coexistence phase (CP) method is TCP = 2325 K. A more accurate calculation needs to include defects factor in the simulated material and calculation. In this research we use the Morse potential to represent all of the atomic interaction among atoms of Fe material.
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JIF Jurnal Ilmu Fisika
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审稿时长
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