| Structure analysis of multi-component glasses by Molecular Dynamics Simulation |
|
Junhyuk Shin1,2, Jaeyeop Chung1 |
1Korea Institute of Ceramic Engineering and Technology, Jinju 52851, Korea
2School of Material Science and Engineering Pusan National University, Busan 46241, Korea |
| 분자동역학 시뮬레이션을 이용한 다성분계 유리의 구조해석 |
|
신준혁1,2, 정재엽1 |
1한국세라믹기술원 디스플레이소재센터
2부산대학교 재료공학부 |
Correspondence:
Jaeyeop Chung,
Email: Jyyj.chung@kicet.re.kr
|
|
Received: 1 May 2025 • Accepted: 27 May 2025 |
| Abstract |
|
A comprehensive understanding of glass structure is critical for the design and optimization of advanced functional materials. Unlike crystalline materials, glasses lack long-range order, making it difficult to characterize their atomic structure using conventional experimental or theoretical approaches alone. Over the years, various structural models―such as those developed for predicting the structure of sodium borosilicate glasses, frameworks describing the coordination environment of boron and silicon units, and classifications of network formers, modifiers, and intermediates―have been proposed to describe glass structure, each capturing different aspects of atomic connectivity and medium-range order in multi-component systems. However, these models are often limited in their ability to predict structural features across diverse compositions, particularly in multi-component glass systems. To overcome these limitations, molecular dynamics (MD) simulation has become a powerful computational method, enabling atomistic modeling of short- and medium-range order. The accuracy of MD simulations depends critically on the selection of appropriate forcefields, interatomic potential parameters, integration algorithms, and thermodynamic ensembles. This review outlines these foundational elements and evaluates how each contributes to the physical reliability and predictive power of simulation outcomes in glass research. Furthermore, we review the structure of oxyfluoride glasses by MD simulations, focusing on multi-component systems containing BaF2, BaO, La2O3, and B2O3. Simulation results show that increasing fluoride content leads to a higher fraction of BO4 units (N4), a decrease in non-bridging oxygen (NBO) populations, redistribution of Qn units, and a reduction in network ring sizes. |
| Key Words:
Glass, Molecular dynamics simulation, Structure model |
|
PDF Links
Full text via DOI
Download Citation
E-Mail
