Theoretical Study of the Dissolution Mechanism at the FeCr_2O_4-Slag Interface: Density Functional Theory and Molecular Dynamics Simulations
暂无分享,去创建一个
Yiyu Xiao | Lijun Wang | K. Chou | Shi-yuan Liu | Xiao-bo He
[1] Zheng Chen,et al. Doped effect of Gd and Y elements on corrosion resistance of ZrO2 in CMAS melt: First-principles and experimental study , 2021, Journal of the European Ceramic Society.
[2] Lijun Wang,et al. Elements distribution and interfacial structure of CaO-SiO2-10mass% MnO under CO-CO2-SO2-Ar gas , 2021 .
[3] Hongbiao Dong,et al. An Ab Initio Molecular Dynamics Simulation of Liquid FeO–SiO2 Silicate System with Sulfur Dissolving , 2021, Metallurgical and Materials Transactions B.
[4] Zi-ming Wang,et al. Performance and transition mechanism from acidity to basicity of amphoteric oxides (Al2O3 and B2O3) in SiO2–CaO–Al2O3–B2O3 system: A molecular dynamics study , 2021 .
[5] L. Sun. Adhesion and electric structure at Fe3O4 /FeCr2O4 interface: A first principles study , 2021 .
[6] P. Goj,et al. Alternative insight into aluminium-phosphate glass network from ab initio molecular dynamics simulations , 2021 .
[7] A. K. Tieu,et al. Insights into the tribochemistry of sliding iron oxide surfaces lubricated by sodium silicate glasses: An ab initio molecular dynamics study , 2020 .
[8] J. Blundy,et al. Effect of redox on Fe–Mg–Mn exchange between olivine and melt and an oxybarometer for basalts , 2020, Contributions to Mineralogy and Petrology.
[9] Yong Du,et al. Diffusivities of Cu-Ni and Cu-Si liquids calculated via ab initio molecular dynamics and the assessment of atomic mobilities , 2020, Journal of Molecular Liquids.
[10] Haitao Wang. Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water , 2020 .
[11] Hongbiao Dong,et al. Atomistics of pre-nucleation layering of liquid metals at the interface with poor nucleants , 2019, Communications Chemistry.
[12] Xinzheng Yang,et al. DFT and AIMD prediction of a SNS manganese pincer complex for hydrogenation of acetophenone , 2019, Chemical Physics Letters.
[13] Yueh-Ting Shih,et al. Composition-structure-properties relationship of lithium-calcium borosilicate glasses studied by molecular dynamics simulation , 2018, Ceramics International.
[14] D. Paktunc,et al. Kinetics and mechanisms of the carbothermic reduction of chromite in the presence of nickel , 2018, Journal of Thermal Analysis and Calorimetry.
[15] Chen Chen,et al. Base metal mineral segregation and Fe-Mg exchange inducing extreme compositions of olivine and chromite from the Xiadong Alaskan-type complex in the southern part of the Central Asian Orogenic Belt , 2017 .
[16] Zheng Chen,et al. High-temperature corrosion mechanism of YSZ coatings subject to calcium–magnesium–aluminosilicate (CMAS) deposits: First-principles calculations , 2017 .
[17] X. J. Liu,et al. Anomalous structural dynamics in liquid Al80Cu20: An ab initio molecular dynamics study , 2015 .
[18] W. J. Weber,et al. Ab initio molecular dynamics simulations of ion-solid interactions in zirconate pyrochlores , 2015 .
[19] S. Dwarapudi,et al. Development of Cold Bonded Chromite Pellets for Ferrochrome Production in Submerged Arc Furnace , 2013 .
[20] L. Stixrude,et al. Thermodynamics of the MgO–SiO2 liquid system in Earth's lowermost mantle from first principles , 2013 .
[21] V. Barsegyan,et al. Prospects of technologies for the direct alloying of steel from oxide melts , 2006 .
[22] F. Princivalle,et al. Structural changes and valence states in the MgCr2O4–FeCr2O4 solid solution series , 2004 .
[23] P. Balbuena,et al. Combined ab Initio Quantum Mechanics and Classical Molecular Dynamics Studies of Polyphosphazene Polymer Electrolytes: Competitive Solvation of Li+ and LiCF3SO3 , 2004 .
[24] H. V. Duong,et al. Kinetics of solid state silica fluxed reduction of chromite with coal , 2000 .
[25] Berend Smit,et al. Understanding molecular simulation: from algorithms to applications , 1996 .
[26] L. Dubrovinsky,et al. Molecular dynamics of stishovite melting , 1995 .
[27] David Anderson,et al. Quilf: A pascal program to assess equilibria among Fe-Mg-Mn-Ti oxides , 1993 .
[28] W. Goddard,et al. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations , 1992 .
[29] S. Yokoyama,et al. Effect of Flux Compositon on Smelting Reduction of Chromite Ore , 1992 .
[30] C. Angell,et al. Structural incompatibilities and liquid–liquid phase separation in molten binary silicates: A computer simulation , 1989 .