Ab initio study on physical and chemical interactions at borates and iron oxide interface at high temperature

Ta, Huong T. T.; Zhu, Hong Tao; Yu, Haibo; Tran, Nam V.; Tran, Bach H.; Wan, Shanhong; Ta, Thi D.

doi:10.1016/j.chemphys.2019.110548

Cited by 10 publications

(8 citation statements)

References 58 publications

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“…When the adsorption of Na 2 B 4 O 7 on the Fe 2 O 3 (0001) surface at 1073 K was investigated, we also observed a movement of Na atoms toward this surface via an interaction with surface oxygen to form a Na-rich layer [25,35], which agrees with previous experiments [22] system, a sodium-rich layer was formed mainly through strong electrostatic interactions between Na cations, the surface, and lubricant oxygen. In this borate system, along with O nb atoms, Na ions acted as bridging elements which connected the surface and lubricant.…”

Section: The Roles Of Na In Glass Lubricantssupporting

confidence: 89%

“…It is important to investigate the chemical mechanism of how a glassy lubricant works when it is applied in practice at high temperature and pressure in metal forming. We have carried out some theoretical investigations of the adsorption and thin film lubrication of Na4P2O7 and Na5P3O10 [31][32][33][34], sodium tetraborate (Na2B4O7), and boron oxide (B2O3) molecules [25,35,36], as well as sodium…”

Section: Theoretical Simulationsmentioning

confidence: 99%

“…It is important to investigate the chemical mechanism of how a glassy lubricant works when it is applied in practice at high temperature and pressure in metal forming. We have carried out some theoretical investigations of the adsorption and thin film lubrication of Na [25,35,36], as well as sodium silicate, Na 6 Si 2 O 7 , on iron and iron oxide surfaces [37,38]. These studies have overcome the drawbacks of previous experiments and provided a deep insight into the chemical reactions in the tribofilm.…”

Section: Theoretical Simulationsmentioning

confidence: 99%

“…For sodium borate, Na 2 B 4 O 7 , O nb from its structure also approaches the nearest Fe atoms to form the Fe-O-B covalent bond [25]. The AIMD simulation indicated that this bond resulted in a strong adsorption of Na 2 B 4 O 7 onto the Fe 2 O 3 (0001) surface [25]. This molecule decomposed at 1073 K to transform the BO 4 complexes into BO 3 and O nb by activating sodium mobility.…”

Section: Borate Glassmentioning

confidence: 99%

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Tribochemistry and Lubrication of Alkaline Glass Lubricants in Hot Steel Manufacturing

Tran

2020

Lubricants

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Nowadays, the increasing demand to reduce energy consumption and improve process reliability requires an alternative lubricant with an effective tribological performance and environmentally friendly properties to replace traditional lubricants in hot steel manufacturing. The current work reviews recent comprehensive experimental and theoretical investigations in a new generation of alkaline-based glass lubricants, with phosphate, borate, and silicate being intensively researched. This class of lubricants showed an outstanding friction reduction, anti-wear, and anti-oxidation performance on coupled steel pairs over a wide range of temperatures (from 650 °C to 1000 °C). Each type had different tribochemical reactions within itself and with oxidized steel surfaces, which were largely determined by their chemical nature. In addition, the critical role of each structural component was also determined and corroborated by computational simulation. The theoretical studies at quantum and atomic levels reinforced our experimental findings by providing insights into the reaction mechanism using the static and dynamic simulations of the adsorption of lubricant molecules onto iron oxide surfaces. Additionally, the new reactive molecular dynamics (MD) model developed for alkali phosphate will need to be extended further to consider the realistic operating conditions of these lubricants at the atomic scale.

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Section: The Roles Of Na In Glass Lubricantssupporting

confidence: 89%

Section: Theoretical Simulationsmentioning

confidence: 99%

“…It is important to investigate the chemical mechanism of how a glassy lubricant works when it is applied in practice at high temperature and pressure in metal forming. We have carried out some theoretical investigations of the adsorption and thin film lubrication of Na [25,35,36], as well as sodium silicate, Na 6 Si 2 O 7 , on iron and iron oxide surfaces [37,38]. These studies have overcome the drawbacks of previous experiments and provided a deep insight into the chemical reactions in the tribofilm.…”

Section: Theoretical Simulationsmentioning

confidence: 99%

Section: Borate Glassmentioning

confidence: 99%

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Tribochemistry and Lubrication of Alkaline Glass Lubricants in Hot Steel Manufacturing

Tran

2020

Lubricants

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“…FPMD is a powerful method to study chemical reactions of lubricants on metal/metal oxide surfaces to study high-temperature lubrication as both the dynamics and the reaction aspects can be described simultaneously in one system. The Tieu group has performed FPMD of inorganic lubricants of sodium phosphate/silicate/borate on an Fe 2 O 3 surface at high temperatures exceeding 1000 K. ,, The simulations started with building phosphate/borate/silicate glasses by the melt-and-quenching technique, which includes the melting of the glasses at an extremely high temperature (4000 K) and the rapid cooling of the systems to the desired temperature, i.e., 300 K, to obtain the glassy state. At high temperatures, the inorganic polymers tend to be depolymerized into shorter chains.…”

Section: Tribochemical Reactions By Quantum Mechanics Simulationsmentioning

confidence: 99%

Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies

Tran

Zhu

et al. 2021

J. Phys. Chem. C

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Recent years have witnessed the acceleration of research on tribochemical reactions in the tribology area. Together with new experimental findings, atomic modeling has increasingly contributed to the understanding of mechanistic insights and interpretation of tribochemical reactions and related frictional outcomes. Apart from showing agreement with experiments, efforts have been paid to develop simulation codes and models to bring simulations closer to practical tribotests with a reasonable computational expense. By simulations and modeling, tribochemical reactions and physical/chemical interactions between lubricants, surface−lubricant, contacting interfaces, and surface/ lubricant−environmental agents have been investigated. This work provides an up-to-date review of studies on physical/chemical interactions and tribochemical reactions in tribosystems using atomic computational simulations such as reactive force fields, quantum mechanics, and quantum mechanics/molecular dynamics. On the basis of the current development, we outline future prospects for the simulation and modeling section in the field of tribochemistry.

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Inhibition Mechanism of MgO Addition on High‐Temperature Oxidation of Magnetite: Density Functional Theory and Ab Initio Molecular Dynamics Methods Joint Research and Experimental Verification

Wang

Zhang

Niu

et al. 2023

steel research int.

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In order to investigate and analyze the effect of MgO gangue on the surface adsorption and oxidation behavior of magnetite, the physicochemical properties of substances in the magnetite oxidation process are investigated in this study by using thermogravimetric experiments, density functional theory, and ab initio molecular dynamics methods (AIMD) methods. The oxidation mechanism of magnetite and the inhibition mechanism of magnesium oxide on the oxidation properties of magnetite are elucidated. The results of the thermogravimetric experimental study show that the initial oxidation temperature of magnetite tends to increase with the increase of MgO content. At the same time, the presence of MgO leads to the migration of oxidation reactions to the high‐temperature region. AIMD study shows that the presence of the gangue element Mg prolongs the adsorption and dissociation time of O2 molecules on the surface and reduces the interfacial chemical reaction rate of Fe3O4. Moreover, the chemical bonds formed in the system after doping Mg atom are more stable, which is not conducive to the migration of oxygen atoms between Fe3O4 crystal structures, thus affecting the comprehensive oxidation performance of minerals.

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Ab initio study on physical and chemical interactions at borates and iron oxide interface at high temperature

Cited by 10 publications

References 58 publications

Tribochemistry and Lubrication of Alkaline Glass Lubricants in Hot Steel Manufacturing

Tribochemistry and Lubrication of Alkaline Glass Lubricants in Hot Steel Manufacturing

Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies

Inhibition Mechanism of MgO Addition on High‐Temperature Oxidation of Magnetite: Density Functional Theory and Ab Initio Molecular Dynamics Methods Joint Research and Experimental Verification

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