Application of Material Simulation 5. Computationally Guided Discovery of Li-ion Battery - It's Over 9000!


Application of Material Simulation 5. Computationally Guided Discovery of Li-ion Battery

2020-01-08 14:23:45
Materials simulation can provide various properties of the crystal structure.

Structural properties have a decisive influence on he properties of the material.
A battery consists of a cathode, an anode, an electrolyte, and a separator.

Lithium-ion batteries have been used in so many places and studied in numerous experiments. Nevertheless, researches to improve the performance of lithium-ion batteries are ongoing in each part.

The principle of each part of the battery can be experimentally revealed, but with the materials simulation, more fundamental analyses for the principle are possible.
*Reference
Zhou, Wu-Xing, and Ke-Qiu Chen. 2014. “Enhancement of Thermoelectric Performance by Reducing Phonon Thermal Conductance in Multiple Core-Shell Nanowires.” Scientific Reports 4(1): 7150.

 

1. First-principles Calculation

 · Study of Structural stability

Even if a crystal structure that improves the performance of the battery is found, the structure should practically be stable in the service environment.

The stability of the structure can be found by simulation.
The reliability of the first-principles calculation has been evaluated by comparing the practical crystal structure with the structure obtained through the calculation. Therefore, we can apply the simulation result to the experiment.

Based on the reliability of the calculation has been proven, using first-principles calculation, researchers are studying the crystal structure improving the performance of the battery, and are finding additional elements determining the proper crystal structure.
*Reference
Vajeeston, Ponniah, Federico Bianchini, and Helmer Fjellvåg. 2019. “First-Principles Study of the Structural Stability and Dynamic Properties of Li2MSiO4 (M = Mn, Co, Ni) Polymorphs.” Energies 12(2).
Yan, Liu-Ming, Jun-Ming Su, Chao Sun, and Bao-Hua Yue. 2014. “Review of the First Principles Calculations and the Design of Cathode Materials for Li-Ion Batteries.” Advances in Manufacturing 2(4): 358–68.

 

 · Prediction of Energy

Using first-principles calculation, many researchers have studied the electromagnetic properties of materials by calculating operating voltage and electronic band structure of materials.

Currently, Based on these calculated data, the researches are underway to find the best materials by using machine learning techniques.
*Reference
Kabiraj, Arnab, and Santanu Mahapatra. 2018. “High-Throughput First-Principles-Calculations Based Estimation of Lithium Ion Storage in Monolayer Rhenium Disulfide.” Communications Chemistry 1(1): 81.

 

 · Prediction of the Diffusion pathway

In order to understand the performance and life of the battery, it is very important to reveal the diffusion pathway and velocity of Li-ion or additional element.

The NEB method in the first-principles calculation provides the information on the diffusion pathway and barrier energy.
*Reference
Meng, Ying Shirley, and M Elena Arroyo-de Dompablo. 2009. “First Principles Computational Materials Design for Energy Storage Materials in Lithium Ion Batteries.” Energy & Environmental Science 2(6): 589–609.
Kabiraj, Arnab, and Santanu Mahapatra. 2018. “High-Throughput First-Principles-Calculations Based Estimation of Lithium-Ion Storage in Monolayer Rhenium Disulfide.” Communications Chemistry 1(1): 81.

 

2. Molecular Dynamics

 · Study of Structural Stability

When using the first-principles calculations, the structural stability is estimated by comparing the formation energy of each structure.

However, when using molecular dynamics, structural stability can be directly observed in the service environment. Here, for using molecular dynamics, the interatomic potential database should be well defined.

Accordingly, some researchers have tried to develop reliable potential databases.
*Reference
Lee, Eunkoo, Kwang-Ryeol Lee, and Byeong-Joo Lee. 2017. “Interatomic Potential of Li–Mn–O and Molecular Dynamics Simulations on Li Diffusion in Spinel Li1–XMn2O4.” The Journal of Physical Chemistry C 121(24): 13008–17.
Yeo, Byung Chul et al. 2017. “Atomistic Simulation Protocol for Improved Design of Si–O–C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field.” The Journal of Physical Chemistry C 121(42): 23268–75.

 

 · Calculation of Diffusion path and diffusivity

Due to charging and discharging, for example, lithium ions escape from the cathode, so the crystal structure can be transformed.

Therefore, it is important to clarify the movement of elements in the crystal structure at the service temperature.

Using molecular dynamics, the movements of a lot of atoms, and the transformation of the crystal structure can be observed. So many researches are actively working on molecular dynamics.
*Reference
Hu, Boyang, and Guohua Tao. 2015. “Molecular Dynamics Simulations on Lithium Diffusion in LiFePO4: The Effect of Anti-Site Defects.” Journal of Materials Chemistry A 3(40): 20399–407.
Lee, Eunkoo, Kwang-Ryeol Lee, and Byeong-Joo Lee. 2017. “Interatomic Potential of Li–Mn–O and Molecular Dynamics Simulations on Li Diffusion in Spinel Li1–XMn2O4.” The Journal of Physical Chemistry C 121(24): 13008–17.








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