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[MatSQ Tip] Module Utilization Tip: Melting & Quenching (LAMMPS)

2020-10-28 17:35:50

'Amorphous' structure means a structure in atoms are arranged with no periodicity. If crystal melts and cools rapidly, the atoms would be solidified and fail to retain the periodicity. A representative amorphous solid is glass. Therefore, the amorphous solid is called a 'Glass state.'

Amorphous structures have distinguishable properties with the crystalline. Therefore, it can be applied to various fields.

An amorphous oxide semiconductor is a representative example. In the display field, amorphous oxide semiconductor-based thin-film transistors are widely studied. In general, an amorphous state has a dangling bond or a strained bond which makes electron mobility low. But amorphous oxide has the advantage of electron mobility because it does not significantly inhibit the movement of electrons due to the characteristics of oxide semiconductors. Among these amorphous oxide semiconductors, zinc oxide (Zn-O-N) in particular is considered a next-generation display material due to its superior electron mobility.

Artificial graphite is also an amorphous solid and is used as a material for the anode of secondary batteries. Artificial graphite is made by heat treatment of coke, a raw material, at least 2,800℃. Compared to natural graphite, it has low crystallinity. However, it has high purity and excellent properties in lightweight, high heat resistance, electrical and thermal conductivity, chemical stability, and high strength. Using this as an anode material of secondary batteries enables making batteries with higher stability, because the structural change caused by the intercalation and deintercalation of lithium-ion during the charging and discharging cycle is significantly less than that of the crystalline structure.
In addition, artificial graphite is also used as an electrode rod in the steel field, a core material for semiconductors and solar cells, a moderator for nuclear power, and a pencil lead. [2]

Also, amorphous alloys are also one of the widely used materials. Amorphous alloys generally have higher tensile strength, lower Young's modulus, and higher corrosion resistance than crystalline alloys of the same composition, so they are applied in various fields. [3]

However, there are some problems to make an amorphous structure. For example, the container having a higher melting point than the heat treatment temperature must be prepared, and the high-temperature heat treatment requires a relatively high cost. Therefore, you can create an amorphous structure without such problems using simulation. In addition, the properties of the material can be simulated at the atomic scale using the obtained structure.


Recently, the 'Melting & Quenching' template has been newly released in the LAMMPS module.

In the 'Melting & Quenching' template, you can create amorphous structures at the atomic scale by performing simulations like experimental heating and cooling by changing the temperature of the system.


In this module tip, we will learn how to use the 'Melting & Quenching' template with a video.



The Procedure of Melting & Quenching Template

1. Modeling an orthogonal cell

2. Add a new LAMMPS module

3. Select the 'Melting & Quenching' template

4. Set the input scripts

5. Start the calculation

6. Analysis (Check the results: https://www.materialssquare.com/work/22074)


Example video




Need more information?



[1] 김양수, 김종헌, 양대규, 김형도, & 김현석. (2017). 산화물 반도체. E²M-전기 전자와 첨단 소재 (구 전기전자재료)30(2), 3-9.
[2] 정인수, 김은주, 박규순, 이상원, & 조세호. (2014). 에너지 저장용 탄소복합재의 개발 동향 및 시장 전망.
[3] Milne, I., Ritchie, R. O., & Karihaloo, B. L. (Eds.). (2003). Comprehensive structural integrity. Elsevier.



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