Review
Metallurgy & Metallurgical Engineering
Hui Shi, Yuanding Huang, Qun Luo, Sarkis Gavras, Regine Willumeit-Roemer, Norbert Hort
Summary: This article provides a brief overview of the diffusion behavior of Mg alloys and discusses the methods for detecting and extracting diffusion coefficients. It reviews the diffusion data of Mg alloys and highlights their significance in designing and applying these alloys.
JOURNAL OF MAGNESIUM AND ALLOYS
(2022)
Article
Materials Science, Multidisciplinary
Yuhui Zhang, Yuling Liu, Shuhong Liu, Hai-Lin Chen, Qing Chen, Shiyi Wen, Yong Du
Summary: This study developed a dataset of atomic mobilities valid across a wide composition range, and used simulations to predict precipitation evolution characteristics in Mg-X (X=Al, Zn, Sn) based alloys. Examples of different alloy compositions were simulated, with results matching experimental findings and providing additional information for alloy composition design and heat treatment optimization.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Thermodynamics
Senlin Cui, Jian Wang, Hao Ma
Summary: In this study, the atomic mobility parameters for the Al-Li fcc_A1 phase were determined by comprehensively reviewing and evaluating diffusion data in fcc Al-Li binary alloys. The parameters were verified by simulating diffusion profiles and concentration profiles, and successfully predicted the diffusivity of the alloy.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Juan Chen, Jikun Xiao, Chengyin Wang, Lijun Zhang
Summary: This study determined the atomic mobilities of the γ phase in Ni-Al-Cr alloys and established three-dimensional interdiffusivities planes at different temperatures, while also extracting activation energies. Additionally, composition-dependent interdiffusion coefficients in γ' Ni-Al-Cr alloys were determined and the magnitude relation of certain diffusion coefficients in these alloys was verified.
Article
Chemistry, Physical
Boshu Liu, Yuping Ren, Hongxiao Li, Min Jiang, Gaowu Qin
Summary: The research found that the interdiffusion coefficient in Mg solid solution increased with an increase of Y concentration, while the diffusion coefficient of Y impurity in Mg was relatively low. The interdiffusion coefficients and activation energies in intermetallic phases were relatively small, and exhibited different mechanisms as temperatures changed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Nanoscience & Nanotechnology
Heting Liao, Hajime Kimizuka, Akio Ishii, Jun-Ping Du, Shigenobu Ogata
Summary: In this study, the nucleation kinetics of β'' precipitates in Mg-3.0 at.%Y system were explored using kinetic Monte Carlo approach. Results showed an optimum temperature of 550 K for the formation of β'' precipitates and an upper temperature limit of 700 K.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Physical
Shiyi Wen, Changfa Du, Huixin Liu, Qianhui Min, Yuling Liu, Yong Du
Summary: To accurately determine the diffusion coefficients for alloys, high-quality thermodynamic and kinetic databases are essential. This study proposed a computational framework that can obtain accurate diffusion coefficients with fewer mobility parameters. Benchmark tests were conducted for both binary and ternary systems, and general criteria for selecting mobility parameters were proposed for the first time. The results showed that this framework has higher accuracy and efficiency compared to widely used software. It is a significant contribution to establishing high-quality material design databases.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Yuhui Zhang, Changfa Du, Yuling Liu, Shiyi Wen, Shuhong Liu, Yuanding Huang, Norbert Hort, Yong Du
Summary: The diffusion behavior and atomic mobilities of hcp Mg-Al-Sn alloys were studied using experimental and computational methods. The obtained kinetic parameters were found to be reliable through extensive comparisons between model-predicted and experimental data. Interestingly, it was discovered that the measured composition profiles and diffusion paths can be logically predicted with only two ternary interaction parameters.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Qiang Tang, Sa Ma, Fangzhou Xing, Lijun Zhang
Summary: The anisotropic atomic mobilities in hcp Zr(O) were evaluated based on diffusivities along different orientations, with isotropic diffusion properties found at higher temperatures and an isotropic point existing for anisotropic interdiffusivities at each temperature. Additionally, bulk diffusion along the a-b plane predominates the oxidation process of pure Zr in the early stage.
Article
Chemistry, Physical
Jun Wang, Liyang Fang, Xiaoning Li, Fali Liu, Xiancong He, Guanglong Xu, Yulu Zhou, Xiaoma Tao, Yifang Ouyang, Yong Du
Summary: This study systematically investigated the diffusion behaviors and mechanical properties of Zr-X (X=Nb, Ta, Hf) systems. The interdiffusion coefficients and impurity diffusion coefficients of Zr-rich alloys were evaluated and the diffusion activation energies were calculated. The hardness and Young's modulus of Zr-X were obtained through nanoindentation testing.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
C. P. Wang, W. H. Zhang, X. Yu, Z. B. Wei, J. B. Zhang, Y. Lu, X. J. Liu
Summary: The diffusion couples of Ni-Ti-V ternary alloys were studied using electronic-probe microanalysis. The interdiffusion coefficients were determined and the atomic mobilities of the alloys were assessed. The results showed that the diffusion properties predicted by the model were in good agreement with the experimental data, indicating that the obtained atomic mobilities can reasonably describe diffusion phenomena in the Ni-Ti-V ternary system. This work contributes to the establishment of a kinetic database for nickel-based alloys.
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION
(2023)
Article
Chemistry, Physical
C. P. Wang, W. H. Zhang, X. Yu, Y. R. Cui, L. K. Bao, D. X. Cheng, K. H. Zheng, Y. Lu, X. J. Liu
Summary: In this study, experimental and simulation methods were used to investigate the diffusion behavior in Ni-Ti-Mo alloys. The atomic mobilities of Ni, Ti, and Mo in the alloys were determined by evaluating the experimental data, and it was found that these mobilities could effectively reproduce the experimental results. Furthermore, the validity of the diffusion mobilities was confirmed by simulating the concentration-distance profiles and diffusion paths in diffusion couples.
JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION
(2022)
Article
Materials Science, Multidisciplinary
B. Wei, D. Legut, S. Sun, H. T. Wang, Z. Z. Shi, H. J. Zhang, R. F. Zhang
Summary: The study found that certain elements can reduce the degradation rates of both Mg-based and Zn-based alloys, while others will have the opposite effect. Additionally, both tensile and compressive strains can accelerate degradation rates by reducing the activation energy barrier.
Article
Metallurgy & Metallurgical Engineering
Yiming Yu, Zhengfei Zhou, Xiaoma Tao, Jiang Wang, Guanglong Xu, Yuwen Cui
Summary: This study re-evaluated the diffusion coefficients in Mg-Sn and Mg-Sc alloys using experimental and numerical methods, and corrected the compositional dependence. The findings have important implications for understanding the diffusion properties of Mg alloys.
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH
(2022)
Article
Thermodynamics
Ning Gao, Weimin Bai, Qi Hu, Libin Liu, Ligang Zhang
Summary: In this study, we investigated the ternary diffusion behaviors of BCC Ti-rich Ti-V-Cr alloys at different temperatures using the diffusion couple technique. By extracting the inter-diffusion coefficients and impurity diffusion coefficients, and then evaluating the ternary diffusion coefficients and optimizing the atomic mobility parameters, we were able to simulate and accurately predict the composition profiles and diffusion paths of the Ti-V-Cr ternary alloy system.
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
(2022)
Article
Chemistry, Physical
Andrew M. Ochs, Prashun Gorai, Yaxian Wang, Michael R. Scudder, Karl Koster, Curtis E. Moore, Vladan Stevanovic, Joseph P. Heremans, Wolfgang Windl, Eric S. Toberer, Joshua E. Goldberger
Summary: This study investigates a semiconductor material, NaSnAs, which exhibits axis-dependent conduction polarity with different electron and hole effective masses along different crystallographic directions, leading to p-type and n-type conduction behavior. Experimental results confirm that the anisotropy in the effective mass at the band edges is an excellent indicator for axis-dependent conduction polarity.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Multidisciplinary
Warren L. B. Huey, Andrew M. Ochs, Archibald J. Williams, Yuxin Zhang, Simo Kraguljac, Ziling Deng, Curtis E. Moore, Wolfgang Windl, Chun Ning Lau, Joshua E. Goldberger
Summary: Researchers have discovered thermally robust and air-stable two-dimensional ferromagnetic materials with high transition temperatures that can be easily exfoliated for use. These materials are stable, can be grown easily, and have high concentrations of magnetic element substitution in transition metal dichalcogenide alloys. This study shows great potential for the future development of 2D devices.
Article
Physics, Applied
Adrian Chmielewski, Ziling Deng, Muad Saleh, Jani Jesenovec, Wolfgang Windl, Kelvin Lynn, John McCloy, Nasim Alem
Summary: The study investigates the atomic and electronic structure of a Hf-doped beta-gallium oxide crystal and finds that Hf dopants prefer octahedral sites and have little impact on the crystal structure. The bandgap values of Hf-doped beta-Ga2O3 are similar to those of unintentionally doped crystals, making Hf an excellent dopant candidate.
APPLIED PHYSICS LETTERS
(2021)
Article
Chemistry, Physical
Wendao Li, Longfei Li, Stoichko Antonov, Changdong Wei, Ji-Cheng Zhao, Qiang Feng
Summary: The study showed that substituting W with other elements impacts the microstructural stability of the alloy, with W playing a crucial role in maintaining the stability of the γ' phase at high temperatures. Besides Ti, doping with other γ' forming elements promotes the precipitation of detrimental phases. The negative effects can be counterbalanced by moderate additions of Ta and Nb.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Nanoscience & Nanotechnology
Wei Zhong, Ji-Cheng Zhao
Summary: This study extends a 1-parameter Z-Z-Z binary diffusion coefficient model to ternary and multicomponent systems, and finds that impressive predictions of ternary diffusion coefficients can be achieved by a simple combination of binary model parameters or using independent cross-binary fitting parameters, thereby improving the robustness of the data.
SCRIPTA MATERIALIA
(2022)
Article
Chemistry, Inorganic & Nuclear
Kelsey L. Hodge, H. Olivia Davis, Karl G. Koster, Wolfgang Windl, Curtis E. Moore, Joshua E. Goldberger
Summary: Two new ternary Ca-Ga-Ge phases have been discovered during the search for transition metal-free alkyne hydrogenation catalysts. These compounds are metallic and exhibit minimal activity in the hydrogenation reaction of phenylacetylene.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2022)
Article
Physics, Condensed Matter
Wolfgang Windl, Szu-Chia Chien
Summary: Different models are used to describe and parameterize the enthalpy and free energy of GeSnSi alloys, and it is found that the thermodynamics of these alloys are well-behaved. The study concludes that concentrated alloys in the equiatomic concentration range are thermodynamically unfavorable.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Yaxian Wang, Zhangqi Chen, Wolfgang Windl, Ji-Cheng Zhao
Summary: This study uses first-principles calculations based on density functional theory to calculate self-diffusion coefficients in two metals and reveals that the anharmonicity caused by thermal expansion is the major reason for the anomalous temperature dependence. The study also introduces a method to handle mechanically unstable crystals.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Arun Hegde, Elan Weiss, Wolfgang Windl, Habib Najm, Cosmin Safta
Summary: Developing reliable interatomic potential models is crucial for atomistic simulations. This study investigates the possibility of fitting EAM potentials for binary alloys using Bayesian calibration. By using predictive distributions, the limitations of the potential are demonstrated, emphasizing the importance of statistical formulations for model error.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Jiayuwen Qi, Christian Oberdorfer, Wolfgang Windl, Emmanuelle A. Marquis
Summary: The paper presents a simulation approach for field evaporation by combining classical electrostatics with molecular dynamics simulations. Unlike previous methods, this approach explicitly calculates the electric-field-induced forces on atoms instead of relying on a thermal activation theory-based evaporation criterion. Through simulations, the study assesses the evaporation fields and steady-state tip shapes in different metals and highlights the importance of carefully selecting the interatomic potential.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Chuangye Wang, Wei Zhong, Jess Garnett, Ji-Cheng Zhao
Summary: Liquid-solid diffusion couples (LSDCs) were used to generate a composition gradient in the hcp Mg phase, and nanoindentation scanning was performed to evaluate the composition-dependent hardness of eight alloying elements. The hardening coefficients were correlated with various materials properties, and were found to be closely related to the strengthening potency.
ADVANCED ENGINEERING MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Ryan A. Nelson, Ziling Deng, Andrew M. Ochs, Karl G. Koster, Cullen T. Irvine, Joseph P. Heremans, Wolfgang Windl, Joshua E. Goldberger
Summary: Axis-dependent conduction polarity (ADCP) refers to the phenomena in which the charge polarity of carrier conduction can change from p-type to n-type depending on the direction of travel through the crystal. PdSe2, a semiconductor with 0.5 eV band gap, exhibits ADCP due to the complementary effective mass anisotropies in the valence and conduction bands. This unique electronic property of PdSe2 opens up potential applications in various technologies.
MATERIALS HORIZONS
(2023)
Article
Engineering, Electrical & Electronic
Adrian Chmielewski, Ziling Deng, Parivash Moradifar, Leixin Miao, Yuewei Zhang, Akhil Mauze, Kleyser A. Lopez, Wolfgang Windl, Nasim Alem
Summary: A high concentration of cation interstitials is identified at the beta-(Al0.2Ga0.8)(2)O-3/beta-Ga2O3 interface, resulting in a dip and broadening of the band edge on the beta-Ga2O3 side. The origins of this effect are discussed to be defect states or excitons.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Miao Guo, Qi Dong, Hua Xie, Chengwei Wang, Yunhao Zhao, Xizheng Wang, Wei Zhong, Zhihan Li, Ruiliu Wang, Yuankang Wang, Liangyan Hao, Shuaiming He, Gang Chen, Wei Xiong, Ji-Cheng Zhao, Liangbing Hu
Summary: Cermets, which combine the hardness of ceramics and the ductility of metals, have the potential to meet the increasing demands for new materials in harsh environments in energy generation and conversion. However, sintering cermet materials faces challenges such as metal volatilization, grain coarsening, and poor wettability between metal and ceramic. In this study, an ultrafast high-temperature sintering method was used to address these challenges by achieving good wettability and controlling grain growth. The results showed a dense microstructure, minimal metal loss, and uniform grain size, leading to good mechanical properties and oxidation resistance.
Article
Materials Science, Multidisciplinary
Y. Liu, K. Zweiacker, C. Liu, J. T. McKeown, J. M. K. Wiezorek
Summary: The evolution of rapid solidification microstructure and solidification interface velocity of hypereutectic Al-20at.%Cu alloy after laser melting has been studied experimentally. It was found that the formation of microstructure was dominated by eutectic, alpha-cell, and banded morphology grains, and the growth modes changed with increasing interface velocity.
Article
Materials Science, Multidisciplinary
Bharat Gwalani, Julian Escobar, Miao Song, Jonova Thomas, Joshua Silverstein, Andrew Chihpin Chuang, Dileep Singh, Michael P. Brady, Yukinori Yamamoto, Thomas R. Watkins, Arun Devaraj
Summary: Castable alumina forming austenitic alloys exhibit superior creep life and oxidation resistance at high temperatures. This study reveals the mechanism behind the enhanced creep performance of these alloys by suppressing primary carbide formation and offers a promising alloy design strategy for high-temperature applications.
Article
Materials Science, Multidisciplinary
Jian Song, Qi Zhang, Songsong Yao, Kunming Yang, Houyu Ma, Jiamiao Ni, Boan Zhong, Yue Liu, Jian Wang, Tongxiang Fan
Summary: Recent studies have shown that achieving an atomically flat surface for metals can greatly improve their oxidation resistance and enhance their electronic-optical applications. Researchers have explored the use of graphene as a covering layer to achieve atomically flat surfaces. They found that high-temperature deposited graphene on copper surfaces formed mono-atomic steps, while annealed copper and transferred graphene on copper interfaces formed multi-atomic steps.
Article
Materials Science, Multidisciplinary
Jennifer A. Glerum, Jon-Erik Mogonye, David C. Dunand
Summary: Elemental powders of Al, Ti, Sc, and Zr are blended and processed via laser powder-bed fusion to create binary and ternary alloys. The microstructural analysis and mechanical testing show that the addition of Ti results in the formation of primary precipitates, while the addition of Sc and Zr leads to the formation of fine grain bands. The Al-0.25Ti-0.25Zr alloy exhibits comparable strain rates to Al-0.5Zr at low stresses, but significantly higher strain rates at higher stresses during compressive creep testing. Finite element modeling suggests that the connectivity of coarse and fine grain regions is a critical factor affecting the creep resistance of the alloys.
Article
Materials Science, Multidisciplinary
P. Jannotti, B. C. Hornbuckle, J. T. Lloyd, N. Lorenzo, M. Aniska, T. L. Luckenbaugh, A. J. Roberts, A. Giri, K. A. Darling
Summary: This work characterizes the thermo-mechanical behavior of bulk nanocrystalline Cu-Ta alloys under extreme conditions. The experiments reveal that the alloys exhibit unique mechanical properties, behaving differently from conventional nanocrystalline Cu. They do not undergo grain coarsening during extrusion and exhibit behavior similar to coarse-grained Cu.
Article
Materials Science, Multidisciplinary
Yiqing Wei, Jingwei Li, Daliang Zhang, Bin Zhang, Zizhen Zhou, Guang Han, Guoyu Wang, Carmelo Prestipino, Pierric Lemoine, Emmanuel Guilmeau, Xu Lu, Xiaoyuan Zhou
Summary: This study proposes a new strategy to modify microstructure by phase regulation, which can simultaneously enhance carrier mobility and reduce lattice thermal conductivity. The addition of Cu in layered SnSe2 induces a phase transition that leads to increased grain size and reduced stacking fault density, resulting in improved carrier mobility and lower lattice thermal conductivity.
Article
Materials Science, Multidisciplinary
Jia Chen, Zhengyu Zhang, Eitan Hershkovitz, Jonathan Poplawsky, Raja Shekar Bhupal Dandu, Chang-Yu Hung, Wenbo Wang, Yi Yao, Lin Li, Hongliang Xin, Honggyu Kim, Wenjun Cai
Summary: In this study, the structural origin of the pH-dependent repassivation mechanisms in multi-principal element alloys (MPEA) was investigated using surface characterization and computational simulations. It was found that selective oxidation in acidic to neutral solutions leads to enhanced nickel enrichment on the surface, resulting in reduced repassivation capability and corrosion resistance.
Article
Materials Science, Multidisciplinary
X. Y. Xu, C. P. Huang, H. Y. Wang, Y. Z. Li, M. X. Huang
Summary: The limited slip systems of magnesium (Mg) and its alloys hinder their wide applications. By conducting tensile straining experiments, researchers discovered a rate-dependent transition in the dislocation mechanisms of Mg alloys. At high strain rates, glissile dislocations dominate, while easy-glide dislocations dominate at low strain rates. Abundant glissile dislocations do not necessarily improve ductility.
Article
Materials Science, Multidisciplinary
M. S. Szczerba, M. J. Szczerba
Summary: Inverse temperature dependences of the detwinning stress were observed in face-centered cubic deformation twins in Cu-8at.%Al alloy. The detwinning stress increased with temperature when the pi detwinning mode was involved, but decreased when the pi/3 mode was involved. The dual effect of temperature on the detwinning stress was due to the reduction of internal stresses pre-existing within the deformation twins. The complete reduction of internal stresses at about 530 degrees C led to the equivalence of the critical stresses of different detwinning modes and a decrease in the yield stress anisotropy of the twin/matrix structure.
Article
Materials Science, Multidisciplinary
Taowen Dong, Tingting Qin, Wei Zhang, Yaowen Zhang, Zhuoran Feng, Yuxiang Gao, Zhongyu Pan, Zixiang Xia, Yan Wang, Chunming Yang, Peng Wang, Weitao Zheng
Summary: The interaction between the electrode and the electric double layer (EDL) significantly influences the energy storage mechanism. By studying the popular alpha-Fe2O3 electrode and the EDL interaction, we find that the energy storage mechanism of the electrode can be controlled by modulating the EDL.
Article
Materials Science, Multidisciplinary
Matthew R. Barnett, Jun Wang, Sitarama R. Kada, Alban de Vaucorbeil, Andrew Stevenson, Marc Fivel, Peter A. Lynch
Summary: The elastic-plastic transition in magnesium alloy Mg-4.5Zn exhibits bursts of deformation, which are characterized by sudden changes in grain orientation. These bursts occur in a coordinated manner among nearby grains, with the highest burst rate observed at the onset of full plasticity. The most significant burst events are associated with twinning, supported by the observation of twinned structures using electron microscopy. The bursts are often preceded and followed by a stasis in peak movement, indicating a certain "birth size" for twins upon formation and subsequent growth at a later stage.
Article
Materials Science, Multidisciplinary
Vaidehi Menon, Sambit Das, Vikram Gavini, Liang Qi
Summary: Understanding solute segregation thermodynamics is crucial for investigating grain boundary properties. The spectral approach and thermodynamic integration methods can be used to predict solute segregation behavior at grain boundaries and compare with experimental observations, thus aiding in alloy design and performance control.
Article
Materials Science, Multidisciplinary
Feiyu Qin, Lei Hu, Yingcai Zhu, Yuki Sakai, Shogo Kawaguchi, Akihiko Machida, Tetsu Watanuki, Yue-Wen Fang, Jun Sun, Xiangdong Ding, Masaki Azuma
Summary: This study reports on the negative and zero thermal expansion properties of Cd2Re2O7 and Cd1.95Ni0.05Re2O7 materials, along with their ultra-low thermal conductivity. Through investigations of their structures and phonon calculations, the synergistic effect of local structure distortion and soft phonons is revealed as the key to achieving these distinctive properties.
Article
Materials Science, Multidisciplinary
Thomas Beerli, Christian C. Roth, Dirk Mohr
Summary: A novel testing system for miniature specimens is designed to characterize the plastic response of materials for which conventional full-size specimens cannot be extracted. The system has an automated operation process, which reduces the damage to specimens caused by manual handling and improves the stability of the test results. The experiments show that the miniature specimens extracted from stainless steel and aluminum have high reproducibility, and the results are consistent with those of conventional-sized specimens. A correction procedure is provided to consider the influence of surface roughness and heat-affected zone caused by wire EDM.
Article
Materials Science, Multidisciplinary
Rani Mary Joy, Paulius Pobedinskas, Nina Baule, Shengyuan Bai, Daen Jannis, Nicolas Gauquelin, Marie-Amandine Pinault-Thaury, Francois Jomard, Kamatchi Jothiramalingam Sankaran, Rozita Rouzbahani, Fernando Lloret, Derese Desta, Jan D'Haen, Johan Verbeeck, Michael Frank Becker, Ken Haenen
Summary: This study investigates the influence of film microstructure and composition on the Young's modulus and residual stress in nanocrystalline diamond thin films. The results provide insights into the mechanical properties and intrinsic stress sources of these films, and demonstrate the potential for producing high-quality nanocrystalline diamond films under certain conditions.
