Study on the structural properties of refining slags by molecular dynamics with deep learning potential
Study on the structural properties of refining slags by molecular dynamics with deep learning potential
复制标题
具有深度学习潜力的分子动力学研究精炼渣的结构特性
DOI：
10.1016/j.molliq.2022.118787
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发表时间：
2022-02
影响因子：
6
通讯作者：
Bo Shang
中科院分区：
文献类型：
--
作者：
Yuhan Sun;Min Tan;Tao Li;Junguo Li;Bo Shang
The CaO-Al2O3is the most important basis of the multicomponent slag in the steel making industry. The microstructure of molten CaO-Al2O3systems affects the physical, chemical, and metallurgic properties of refining slags. It is significant to establish a computational method to accurately describe the microstructure of the slag at the atomic level and speculate the properties of large slag models. In this paper, the effect of compositions on the structure of molten CaO-Al2O3systems was studied byab initiomolecular dynamics, deep learning theory, and deep potential molecular dynamics. The structures of various molten slags were simulated byab initiomolecular dynamics, which accurately describes the interactions between atoms. The potential functions were obtained by deep learning theory. The properties of the large slag models were simulated by molecular dynamics with deep learning potential. As the molar fraction of CaO increases from 0.5 to 0.7, the combination of O and Al mainly forms [AlO4]-5, [AlO3]-3, and [AlO5]-7. Ca presents mainly as free cations in the molten CaO-Al2O3system. In addition, the diffusion coefficient of Ca decreases from 9.0 × 10-10m2/s to 5.4 × 10-10m2/s. The diffusion coefficients of Al and O slightly decrease and are close to 1.1 × 10-10m2/s and 3.0 × 10-10m2/s, respectively. It is deduced that the dissolution of CaO provides free O2–and promotes the formation of [AlOn]-band increases the polymerization degree, which causes deterioration of the fluidity of molten CaO-Al2O3slags as XCaOincreases from 0.5 to 0.7.
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基于分子动力学模拟的不同FeO含量CaO-SiO2-Al2O3-FeO渣的结构特征
影响因子：
2.6
作者：
Ma Shufang;Li Kejiang;Zhang Jianliang;Jiang Chunhe;Sun Minmin;Li Hongtao;Wang Ziming;Bi Zhisheng
通讯作者：
Bi Zhisheng
w(MgO)/w(Al_2O_3)比和碱度对高炉渣显微组织和冶金性能的影响
DOI：
10.1007/s42243-021-00622-1
发表时间：
2021
期刊：
Journal of Iron and Steel Research, International
影响因子：
--
作者：
Kong Weiguo;Liu Jihui;Yu Yaowei;Hou Xinmei;He Zhijun
通讯作者：
He Zhijun
影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
深势分子动力学：具有量子力学准确性的可扩展模型
影响因子：
8.6
作者：
Zhang, Linfeng;Han, Jiequn;Weinan, E.
通讯作者：
Weinan, E.
影响因子：
1.8
作者：
K. Zheng;Zuotai Zhang;Feihua Yang;S. Sridhar
通讯作者：
K. Zheng;Zuotai Zhang;Feihua Yang;S. Sridhar