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Structure heterogeneity and diffusion in sodium-silicate melts through analysis of Voronoi polyhedron
Modelling and Simulation in Materials Science and Engineering ( IF 1.8 ) Pub Date : 2020-07-28 , DOI: 10.1088/1361-651x/aba037
To Ba Van 1, 2 , L T Vinh 1, 2 , P K Hung 1, 2 , Fumiya Noritake 3, 4 , N T T Ha 5
Affiliation  

Using molecular dynamics simulation, we have investigated the sodium-silicate melts. The Na atoms are placed in Voronoi polyhedrons of network formers and the majority of O polyhedrons are x Na–BO and y Na–NBO, where BO, NBO is the bridging and non-bridging oxygen, respectively; x , y is the number of Na atoms in polyhedron; x = 0, 1 and y = 0, 1, 2. The structure of the melts is found spatially heterogeneous. There are separate Si–BO subnets and a Na-rich region occupied by a large NBO–FO cluster (here FO is the free oxygen). The average number of Na in a polyhedron of clusters is by 6–19 times larger than that of subnets. The largest cluster resembles a diffusion pathway, the reduced volume of which is about 0.2736–0.6766. The structure also comprises pockets containing up to thousand O and Na. Further analysis shows that Na atoms displace between polyhedrons via transformations such as BO ↔ Na–BO, NBO ↔ Na–NBO and Na–NBO ↔ 2Na–NBO. As NB...

中文翻译:

通过Voronoi多面体的分析,硅酸钠熔体中的结构异质性和扩散

使用分子动力学模拟,我们研究了硅酸钠熔体。Na原子位于网络形成者的Voronoi多面体中,大多数O多面体为x Na–BO和y Na–NBO,其中BO,NBO分别为桥氧和非桥氧。x,y是多面体中Na原子的数目;x = 0,1和y = 0,1,2。发现熔体的结构在空间上是异质的。有一个单独的Si-BO子网和一个由大量NBO-FO簇占据的富钠区域(此处FO是自由氧)。群集的多面体中Na的平均数比子网大6到19倍。最大的团簇类似于扩散途径,其减少的体积约为0.2736–0.6766。该结构还包括最多包含数千个O和Na的口袋。进一步的分析表明,Na原子通过诸如BO↔Na–BO,NBO↔Na–NBO和Na–NBO↔2Na–NBO的转化而在多面体之间置换。作为NB ...
更新日期:2020-07-29
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