預測玻璃-陶瓷材料中的晶體成核行為對于構造新材料十分重要。由于成核和生長過程十分復雜，模擬晶體微結構演變，著實是一種挑戰。

來自美國康寧公司、賓州州立大學和阿貢國家實驗室的跨學科團隊，發展了隱式玻璃模型（IGM），其采用廣義Born模型，用連續介質等效地替換了玻璃，使得模擬可以集中于研究原子生長團簇以及可作為異相成核位點的未溶解雜質的演變過程。他們將IGM模型應用于幾種不同的系統，即二元硅酸鋇、二元硅酸鋰和三元鈉鈣硅酸鹽，并基于已有相圖驗證了他們模擬得到的化合物。此外，他們還預測了偏硅酸鋰的形核團簇，并用SEM觀察了成核的結構，發現模擬得到的結構與實驗測量結果相符，從而證明了IGM模型用于晶體形核模擬的有效性。該文近期發表于npj Computational Materials4:59(2018)。

 

該文近期發表于npj Computational Materials 4: 59 (2018)，英文標題與摘要如下，點擊左下角“閱讀原文”可以自由獲取論文PDF。

Implicit glass model for simulation of crystal nucleation for glass-ceramics 

Matthew E. McKenzie, Sushmit Goyal, Troy Loeffler, Ling Cai, Indrajit Dutta, David E. Baker & John C. Mauro 

Predicting crystal nucleation behavior in glass-ceramic materials is important to create new materials for high-tech applications. Modeling the evolution of crystal microstructures is a challenging problem due to the complex nature of nucleation and growth processes. We introduce an implicit glass model (IGM) which, through the application of a Generalized Born solvation model, effectively replaces the glass with a continuous medium. This permits the computational efforts to focus on nucleating atomic clusters or undissolved impurities that serve as sites for heterogeneous nucleation. We apply IGM to four different systems: binary barium silicate (with two different compositions), binary lithium silicate, and ternary soda lime silicate and validate our precipitated compositions with established phase diagrams. Furthermore, we nucleate lithium metasilicate clusters and probe their structures with SEM. We find that the experimental microstructure matches the modeled growing cluster with IGM for lithium metasilicate.

來源：知社學術圈