Article
Materials Science, Multidisciplinary
Shuai Chen, Tian Wang, Xiaoyan Li, Yuan Cheng, Gang Zhang, Huajian Gao
Summary: The effects of elemental concentration, short-range ordering, and atomic segregation on the melting temperature of high-entropy alloys (HEAs) were studied. It was found that the melting temperature of HEAs increases with decreasing Cu concentration, and Cu atoms tend to break bonds more readily during heating. The reduced melting temperature is attributed to the formation of more short-range ordering and atomic segregation with increasing Cu concentration.
Article
Thermodynamics
Jiyuan Zhang, Yuan Yuan
Summary: The Mg-Bi-Sb system is a promising system for developing alloy-type anodes for magnesium recharge batteries and creep-resistant magnesium alloys, while Zn-Bi-Sb alloys are candidates for advanced thermoelectric materials. The phase equilibria and transformation temperatures of the Mg-Bi-Sb ternary system were studied using thermodynamic modeling and key experiments. The results were in good agreement with experimental data and provided valuable insights for the development of Mg-ZnSb and Mg-Bi-Zn-Sb systems.
THERMOCHIMICA ACTA
(2022)
Article
Chemistry, Physical
Longquan Wang, Naoki Sato, Ying Peng, Raju Chetty, Naoyuki Kawamoto, Duy Hieu Nguyen, Takao Mori
Summary: This work demonstrates the excellent thermoelectric performance of Mo-doped Mg3Sb2-based alloys through grain-boundary engineering and band-structure regulation synergy. The addition of Mo significantly improves the electronic transport and the simultaneous suppression of phonon transport leads to a minimum thermal conductivity of 0.52 W m(-1) K-1 at 723 K. The Mg3Sb2-based alloys achieve an outstanding ZT peak of 1.84 at 723 K and an average ZT value of 1.34 within the temperature range of 323-723 K. Furthermore, a single-leg TE module fabricated using these alloys exhibits an exceptionally high conversion efficiency of 12% under a hot-side temperature of 450 & DEG;C.
ADVANCED ENERGY MATERIALS
(2023)
Article
Multidisciplinary Sciences
Haw-Wen Hsiao, Rui Feng, Haoyang Ni, Ke An, Jonathan D. Poplawsky, Peter K. Liaw, Jian-Min Zuo
Summary: This study reveals the impacts of short-range ordering on chemical homogeneity and dislocation slip in a CrCoNi alloy using a diffraction data-mining analysis. The results show the existence of two types of short-range ordering in nanoclusters, which significantly affect the mechanical strength of the material. These findings provide important opportunities for atomistic-structure study and design in concentrated alloys.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Dileep Kumar Yadav, Qiang Zhang, Krzysztof Gofryk, Harikrishnan S. Nair, Sitharaman Uma
Summary: We conducted a comprehensive study on the synthesis, structure, and magnetic properties of honeycomb oxide Na3Mn2SbO6 using neutron diffraction, heat capacity, and magnetization measurements. Our results confirmed a monoclinic structure and demonstrated the coexistence of long-range and short-range magnetic ordering. We also observed a spin-flop transition and identified the fully ordered magnetic ground state of Na3Mn2SbO6 as a Neel antiferromagnetic. These findings highlight the importance of developing new honeycomb oxides.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Physical
Kaixuan Cui, Ping Li, Wang Zhao, Chunrong Liu, Shengwei Li, Dongmei Zhou, Xuanhui Qu
Summary: This study investigates the corrosion behavior of Li parallel to Sb-Bi-Sn LMBs and finds that the cell performance is not affected by corrosion due to the self-healing action of Bi. The results provide a new direction to inhibit the corrosion of the positive electrode and stabilize cell performance for practical application and commercialization by alloying.
JOURNAL OF POWER SOURCES
(2022)
Article
Multidisciplinary Sciences
Giada Franceschi, Pavel Kocan, Andrea Conti, Sebastian Brandstetter, Jan Balajka, Igor Sokolovic, Markus Valtiner, Florian Mittendorfer, Michael Schmid, Martin Setvin, Ulrike Diebold
Summary: This study presents atomic force microscopy images to investigate the distribution of K+ ions on the cleaved mica surface under ultra-high vacuum conditions. The data reveal the presence of short-range ordering and provide insights into the distribution of subsurface Al3+ ions.
NATURE COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Q. Zhang, X. Jin, X. H. Shi, J. W. Qiao, P. K. Liaw
Summary: The CrCoNi medium-entropy alloy exhibits higher plastic strength with slow cooling due to the inconsistency between residual stress and short-range orderings. Quantification of the roles of residual stress and SROs reveals that SROs contribute more to the strengthening effect.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Irene J. Beyerlein, Penghui Cao, Tresa M. Pollock
Summary: Complex concentrated alloys (CCAs) are materials with three or more elements in similar proportions and lacking chemical long-range order. They have attracted attention in the past two decades and offer a new materials design paradigm for applications in aggressive environments. However, understanding their behavior is challenging due to the fluctuating chemical and structural variations at the atomic and nanoscales.
Article
Chemistry, Multidisciplinary
Yali Liu, Yang Geng, Yubo Dou, Xuelian Wu, Lipeng Hu, Fusheng Liu, Weiqin Ao, Chaohua Zhang
Summary: This study presents a facile melting-sintering approach to realize n-type Mg-3(Bi, Sb)2 alloys through an Mg compensating strategy, which improves their preparation conditions and thermal stability, thereby enhancing their thermoelectric performance and potential for large-scale applications.
Article
Materials Science, Multidisciplinary
Lu Yu, Zipei Zhang, Juan Li, Wenhao Li, Shikai Wei, Sitong Wei, Guiwu Lu, Weiyu Song, Shuqi Zheng
Summary: Mg-based thermoelectric materials have garnered attention for their composition diversity, environmental friendliness, and affordability. This study demonstrates that doping with lanthanides (Gd and Ho) can enhance the thermoelectric properties of n-type Mg3.2Sb1.5Bi0.5 materials.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Engineering, Mechanical
Yundi Zhou, Tan Shi, Jing Li, Lu Wu, Qing Peng, Chenyang Lu
Summary: The evolution of short-range order (SRO) structures in NiCoFeCrMn under irradiation was investigated in this study. Molecular dynamics and lattice kinetic Monte Carlo simulations were used to analyze the atomistic mechanism of SRO evolution during and after cascade collisions. It was found that SRO structures could be destroyed in a short time by cascade collisions but could recover through atomic diffusion in a longer time. The destruction rate depended on the primary knock-on atom energies and showed a universal law with respect to the number of replacement-per-atom. Vacancy diffusion simulations revealed that the SRO recovery rates varied significantly for different element pairs due to their distinct diffusion rates. Consequently, the SRO state under irradiation differed from that in thermodynamic equilibrium due to the differences in destruction and recovery rates for each element pair.
INTERNATIONAL JOURNAL OF PLASTICITY
(2023)
Article
Chemistry, Physical
Philipp Honegger, Maria Enrica Di Pietro, Franca Castiglione, Chiara Vaccarini, Alea Quant, Othmar Steinhauser, Christian Schroeder, Andrea Mele
Summary: The nuclear Overhauser effect (NOE) is a powerful tool in molecular structure elucidation, providing three-dimensional information independent of chemical connectivity. By selecting interacting isotopes with significantly different gyromagnetic ratios, short-ranged intermolecular NOEs can be obtained, overcoming the limitations for intermolecular studies. This paves the way for re-evaluating existing NOE experiments and designing future ones accordingly, opening a new chapter in intermolecular structure elucidation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Multidisciplinary Sciences
Shuai Chen, Zachary H. Aitken, Subrahmanyam Pattamatta, Zhaoxuan Wu, Zhi Gen Yu, David J. Srolovitz, Peter K. Liaw, Yong-Wei Zhang
Summary: The study reveals that short-range ordering in high-entropy alloys can lead to a pseudo-composite microstructure, with different types of clusters playing specific roles to enhance both strength and ductility. This provides a promising route for designing alloys with superior mechanical properties.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Shihua Ma, Jun Zhang, Biao Xu, Yaoxu Xiong, Wei Shao, Shijun Zhao
Summary: This study systematically investigates the effect of disorder and chemical short-range ordering (SRO) on dislocation properties in high-entropy alloys (HEAs). The results show that SRO can prolong the nucleation period of dislocations and increase the resistance for dislocation cross-slip, leading to improved elasticity and strength in HEAs.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Thermodynamics
Zhimin You, In -Ho Jung
Summary: Thermodynamic modeling of the Mn-P and Fe-Mn-P systems using the CALPHAD method successfully predicted the formation processes and thermodynamic properties of various phosphides through critical evaluation of phase equilibrium and thermodynamic data.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2021)
Article
Thermodynamics
Jian Wang, Zhang Zhang, In-Ho Jung, Liyuan Sheng
Summary: In this study, the isothermal sections of the Mg-Sn-Sr ternary system at high Mg content were determined using SEM/EDS, confirming the existence of the MgSnSr ternary compound and discovering two new compounds. Thermodynamic optimization was conducted on the Sn-Sr binary and Mg-Sn-Sr ternary systems with the CALPHAD technique.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2021)
Article
Thermodynamics
Wan-Yi Kim, Pierre Hudon, In -Ho Jung
Summary: The newly developed model successfully describes and predicts the viscosity of oxide melts containing iron oxide, with optimized parameters to best reproduce experimental data and achieve good viscosity predictions at different compositions and temperatures.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2021)
Article
Thermodynamics
Wan-Yi Kim, Pierre Hudon, In-Ho Jung
Summary: In this study, viscosity experimental data for FetO-containing silicate melts under oxidation atmosphere with Fe3+ and Fe2+ co-existing were critically evaluated and model parameters related to Fe2O3 were optimized. The charge compensation effect on the viscosity for systems containing Fe2O3 was modeled with the Gibbs energies for associate species formation. The present model successfully reproduced the viscosities of a wide range of binary, ternary and multicomponent melts containing Fe2O3-FeO-SiO2-Al2O3-CaO-MgO-Li2O-Na2O-K2O-MnO-Ti2O3-TiO2 within the scatter of experimental data.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2021)
Article
Materials Science, Ceramics
Jaesung Lee, Tiantian Yin, Pierre Hudon, In-Ho Jung
Summary: The phase diagram of the SnO2-SiO2 system revealed a eutectic reaction and lack of solid solution between SiO2 and SnO2. Through thermodynamic optimization based on experimental data, a new diagram was constructed and applied to simulate evaporation and condensation phenomena in float glass making process.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Ceramics
Sun Yong Kwon, In-Ho Jung
Summary: The optimized Gibbs energies of all phases in the Al2O3-ZrO2, CaO-Al2O3-ZrO2, and Al2O3-SiO2-ZrO2 systems were obtained by evaluating and assessing the available thermodynamic and phase diagram data. Key phase diagram experiments were conducted to predict and reproduce the experimental data.
CERAMICS INTERNATIONAL
(2022)
Article
Materials Science, Multidisciplinary
JoonHyun Nam, Marie-Aline Van Ende, In-Ho Jung
Summary: This study conducted thermodynamic analysis on the production of ferromanganese alloy in a submerged arc furnace at high temperature, and studied the slag fluxing strategy to improve manganese yield in the process. Additionally, a simulation model was developed to evaluate the energy balance and pre-reduction efficiency of the ore in the process.
Article
Thermodynamics
Min-Kyung Kim, In -Ho Jung
Summary: The liquidus in the Na2O-B2O3-Fe2O3 system in air was determined experimentally at different temperatures, and thermodynamic optimizations were carried out for the binary and ternary systems. All reliable experimental phase diagram data were successfully reproduced within the experimental error limit. Predictions of the ternary Na2O-B2O3-Fe2O3 system in air were made based on the thermodynamic models with optimized parameters.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Yoongu Kang, Min-Kyu Paek, In-Ho Jung
Summary: This study thermodynamically assessed the Mo-C, Mo-N, and Mo-C-N systems using the Calculation of Phase Diagram (CALPHAD) method, and significantly improved the description of the phase diagrams and thermodynamic data by optimizing the model parameters.
JOURNAL OF MATERIALS RESEARCH
(2022)
Article
Metallurgy & Metallurgical Engineering
Zhimin You, Mingze Ran, Zhouhua Jiang, Min-Kyu Paek, In-Ho Jung
Summary: The thermodynamic behavior of nitrogen (N) in the Fe-Cr-Mn-C-N liquid solution is modeled using the Modified Quasichemical Model with consideration of short-range ordering. New model parameters for the Fe-Cr-Mn-C-N liquid solution are determined based on an evaluation of experimental data. The solubility of N in the Fe-Cr-Mn-C-N system is optimized for various temperatures and N-2 pressures, and the thermodynamic properties of N in Fe-based liquid solution affected by alloying elements are calculated from the developed thermodynamic database.
STEEL RESEARCH INTERNATIONAL
(2023)
Article
Materials Science, Ceramics
Guishang Pei, Junyi Xiang, In-Ho Jung, Mengjiao Jiao, Zhuoyang Li, Xuewei Lv
Summary: A Ca5Mg4V6O24 compound was synthesized through solid-state roasting routes and its crystal structure and thermodynamic properties were determined. The compound crystallizes in cubic space group Ia3d with a = 12.442 +/- 0.001 angstrom. X-ray photoelectron spectroscopy confirmed the presence of vanadium in the +5 state. The melting point of Ca5Mg4V6O24 was found to be 1442 K. The molar heat capacity (374 J mol K-1) and entropy (688.2 J mol K-1) at 298.15 K were determined using physical properties measurement system and simultaneous thermal analyzer for the first time. The solubility of Ca5Mg4V6O24 in water at different temperatures was measured, and its dissolution behavior in sulfuric acid and kinetics were experimentally established.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Ceramics
Seungjoo Baek, In-Ho Jung
Summary: The phase diagram of the MgO-Y2O3-MgF2-YF3 system was studied for the first time using experimental techniques and thermodynamic modeling. No ternary or quaternary crystalline phase was observed, and the eutectic reactions in the system were identified. The overall phase diagram was calculated using the CALPHAD method.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Physical
Zhimin You, Hao Zhang, Senlin Cui, Zhouhua Jiang, In-Ho Jung
Summary: Thermodynamic modeling of the Si-P and Si-Fe-P systems was performed using the CALPHAD method. The liquid and solid solutions were described using the Modified Quasichemical Model and Compound Energy Formalism, respectively. The phase boundaries and Gibbs energies were reoptimized and carefully determined to resolve discrepancies in previously assessed phase diagrams of the Si-Fe-P system.
Article
Materials Science, Ceramics
Jaesung Lee, In-Ho Jung
Summary: The phase diagram of the Na2O-Al2O3-ZrO2 system was experimentally studied and thermodynamically modeled, providing important information about the system's phase equilibria and thermodynamic properties.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Materials Science, Ceramics
Xiaofei Zhu, Yulei Zhang, Jian Zhang, Tao Li, In-Ho Jung, Yangyang Su, Wenhan Gai
Summary: A composite coating containing B2O3 glass was prepared on SiC-coated C/C composites to enhance their oxidation resistance at temperatures ranging from 1173 to 1773 K. Borosilicate and SiO2 glasses acted as oxygen barriers at different temperature ranges. The addition of Hf-oxides ceramic particles improved the thermal stability and crack resistance of the glass layer. The composite coating effectively protected the C/C composites against oxidation, with mass gains ranging from 3.77 g·m(-2) to 21.41 g·m(-2) after exposure to high temperatures.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)