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
Materials Science, Multidisciplinary
Oriyomi Opetubo, Ayotunde Idris Ibitoye, Sunday Temitope Oyinbo, Tien -Chien Jen
Summary: This study investigates the effects of hydrogen on pure palladium and palladium-copper alloys and finds that the presence of hydrogen alters the crystalline structure. Pd-Cu alloy shows better stability and anti-hydrogen brittleness compared to pure palladium.
Article
Chemistry, Multidisciplinary
Domenico Corona, Francesco Buonocore, Massimo Celino, Olivia Pulci
Summary: In this study, the effect of halogens (Cl, Br) and chalcogens (O, S, Se) encapsulation on the interaction between B12N12 nanocages and Mg2 thorn cation was investigated using density functional theory. The aim was to predict the suitability of these boron nitride endofullerenes as anode materials for magnesium-ion batteries, which are considered as a cheap, sustainable, and safe alternative to lithium batteries. The formation energy, interaction energy, and cell voltage were calculated for each system to assess their potential as negative electrodes. Remarkable cell voltages were achieved with chalcogen atom encapsulation, with selenium-based anodes reaching a cell voltage of 3.50 V.
MATERIALS TODAY CHEMISTRY
(2023)
Article
Nanoscience & Nanotechnology
SangHyuk Yoo, Byeongchan Lee, Keonwook Kang
Summary: In this study, the authors conducted density functional theory (DFT) simulations of mechanical tests of silicene to investigate its elastic modulus and mechanical response, such as structural transformation.
Article
Materials Science, Multidisciplinary
Yuhit Gupta, M. M. Sinha, S. S. Verma
Summary: First-principles calculations were used to study the structural stabilities, elastic, mechanical, and lattice dynamical properties of AlNiAs and AlNiSb half Heusler alloys. The results show that both alloys are stable in the LiAlSi-type phase, are non-magnetic, possess thermodynamic stability, and exhibit metallic properties.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Yumiao Jiang, Yingxue Liu, Shuai Gao, Xugeng Guo, Jinglai Zhang
Summary: The corrosion inhibition behavior of three imidazolium-based ionic liquids (ILs) on AZ31B Mg alloy in 0.5 wt% NaCl solution was studied using electrochemical measurements and theoretical computations. The results showed that [DMIm][NTf2] exhibited the best inhibition performance among the ILs studied.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Materials Science, Multidisciplinary
Jianhua Chen, Weiying Huang, Bing Liu, Hiromi Nagaumi, Xuyue Yang
Summary: In this study, the creep behaviors of dilute Mg-Mn-Zn alloys with bimodal and homogeneous grain microstructures were investigated. The samples exhibited different types of dislocation slip and creep mechanisms depending on the direction of loading. The bimodal grain microstructure accelerated creep and resulted in inferior creep resistance compared to the homogeneous microstructure.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Chemistry, Physical
Ranga Rohit Seemakurthi, Griffin Canning, Zhenwei Wu, Jeffrey T. Miller, Abhaya K. Datye, Jeffrey Greeley
Summary: First principles periodic density functional theory calculations, combined with detailed microkinetic modeling and experimental characterization, were used to investigate the structure sensitivity and key selectivity descriptors for nonoxidative propane dehydrogenation (PDH) on intermetallic alloys. The study showed that Pd-terminated steps on 1:1 PdIn surfaces have significantly higher rates and selectivity towards propylene formation compared to pure Pd steps and terraces, suggesting a potential strategy for identifying selective nonoxidative PDH alloy catalysts.
Article
Chemistry, Inorganic & Nuclear
A. K. Kushwaha, A. E. Genc, A. Ozdemir, M. Guler, S. Ugur
Summary: The MAX phase compounds, known as compounds with general formula Mn+1AXn, have great potential for technological applications due to their metallic and ceramic properties, along with unique mechanical and chemical properties. This study investigates the structural, electronic, optical, and elastic properties of newly predicted MAX phase compounds Ti2BrB, Ti2BrC, and Ti2BrN using first-principles density functional theory. The results show that Ti2BrB and Ti2BrN are chemically and mechanically stable, while Ti2BrC is also dynamically stable.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
K. Korgiopoulos, A. Sadeghi, M. Pekguleryuz
Summary: This study investigates the effect of Yttrium on Mg17Al12, finding that low and high Y additions can respectively decrease and increase its lattice constant, leading to complex influences on its mechanical properties.
Article
Chemistry, Inorganic & Nuclear
Salem Hebri, Abdel-Basset Abdelli, Nassir Belfedal, Djillali Bensaid
Summary: In this study, a new class of stable semiconducting equiatomic quaternary Heusler alloys is introduced. 21 new semiconductors with 18 valence electrons per unit cell are reported. Three different structural arrangements, referred to as Y1, Y2, and Y3, are considered. The bandgaps are initially underestimated by the GGA-PBE functional, but corrected values are obtained using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. The energy gaps of these quaternary Heusler semiconductors range from 0.766-1.94 eV, suggesting their potential for various applications such as thermoelectric, optoelectronic, and photovoltaic. Formation energy, elastic constants, and phonon dispersion curves are also calculated to verify the mechanical and dynamical stabilities of these alloys.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Physics, Condensed Matter
Tanmoy Chakraborty, Jutta Rogal
Summary: The study investigates the elastic properties of Ti-Ta alloys using density functional theory, revealing the impact of Ta on the strength and ductility of the alloys. The elastic stiffness of martensite and austenite shows different trends at various Ta concentrations.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Jong Hyun Jung, Prashanth Srinivasan, Axel Forslund, Blazej Grabowski
Summary: Accurate prediction of thermodynamic properties requires a precise representation of the free-energy surface, including finite-temperature mechanisms and dense volume-temperature grid calculations. A new framework involving direct upsampling, thermodynamic integration, and machine-learning potentials is introduced, which greatly improves computational efficiency and reliability. The method has been applied to calculate equilibrium thermodynamic properties for several materials and shows remarkable agreement with experimental data, particularly emphasizing the impact of anharmonicity for Nb. This procedure paves the way for developing ab initio thermodynamic databases.
NPJ COMPUTATIONAL MATERIALS
(2023)
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
Materials Science, Multidisciplinary
Jianwei Dai, Qiangsheng Dong, Yujin Nie, Yongqiang Jia, Chenglin Chu, Xiaobo Zhang
Summary: The microstructures, mechanical properties, and corrosion behaviors of Mg-4Gd-xY-1Zn-0.5Ca-1Zr (x = 1, 3, and 5 wt.%) alloys under as-cast condition were investigated. It was found that Y addition significantly improved the yield strength and corrosion resistance of the alloys.
MATERIALS & DESIGN
(2022)
Article
Metallurgy & Metallurgical Engineering
Jiang You, Cheng Wang, Shun-Li Shang, Yipeng Gao, Hong Ju, Hong Ning, Yi Wang, Hui-Yuan Wang, Zi-Kui Liu
Summary: Tailoring phase formation in alloys to achieve desired mechanical properties, especially for complicated multi-phase alloys, is a long-sought goal. The nucleation of competitive crystalline phases during solidification depends on the nature of the liquid. In this study, ab initio molecular dynamics simulations were used to reveal the liquid configuration of Mg-Al-Ca alloys and its effect on the transformation of Ca-containing Laves phase from Al 2 Ca to Mg 2 Ca with increasing Ca/Al ratio ( r Ca / Al ).
JOURNAL OF MAGNESIUM AND ALLOYS
(2023)
Article
Nanoscience & Nanotechnology
Shun -Li Shang, Yi Wang, Zi-Kui Liu
Summary: In this study, a method to quantify the degree of disorder using configurational entropy is proposed, which can be used to predict the macroscopic functionalities of materials. The capability of this approach is demonstrated by calculating Invar Fe3Pt and comparing the results with experimental data.
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Songge Yang, Yi Wang, Zi-kui Liu, Brajendra Mishra, Yu Zhong
Summary: This study systematically investigates the stability, phonon spectra, thermodynamics, and temperature-dependent elasticity of subsystems of FCC FeNiCoCr MEAs using the ab initio approach. By utilizing the quasi-harmonic approximation and the innovative Zentropy theory, the thermodynamic and elastic properties of FeNi, NiCo, FeNiCo, and FeNiCoCr MEAs considering magnetic transition were successfully predicted. The predicted results are in good agreement with available experimental data and CALPHAD prediction.
Article
Materials Science, Multidisciplinary
Songge Yang, Yi Wang, Zi-Kui Liu, Yu Zhong
Summary: This study investigates the total energy, phonon spectra, and thermodynamic properties of different polymorphs of pure Fe using the ab initio approach. The energy vs. volume curves and phonon spectra obtained show good agreement with previous calculations and experimental data. The thermodynamic properties are estimated using the quasiharmonic approximation, and a superposition approach based on Zentropy theory is used to predict magnetic transition temperatures and thermodynamic properties of pure Fe. The results demonstrate good agreement with experimental data and CALPHAD modeling.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
A. Leineweber, M. Hoppe, S. Martin, C. Schimpf, S. L. Shang, Z. K. Liu
Summary: The reactive interaction between Sn-rich solders and transition metals at high temperatures leads to the formation of intermetallic phases. This study focuses on the formation of intermetallics between Co and Sn under solid-state conditions. The crystal structures and microstructures were characterized using X-ray diffraction and electron microscopy techniques. The results revealed different crystal structures for CoSn3 and CoSn4 compared to previous studies. The criteria for accurate phase identification using XRD and EBSD methods were elaborated, including distinguishing different polytypes of CoSn3 or CoSn4.
Article
Engineering, Mechanical
Adnan Eghtesad, Qixiang Luo, Shun -Li Shang, Ricardo A. Lebensohn, Marko Knezevic, Zi-Kui Liu, Allison M. Beese
Summary: This study combines a full-field crystal plasticity model with a first principles-informed dislocation density hardening law and a machine learning approach to investigate the microstructural features correlated with micromechanical field localization in polycrystalline Ni. The results show that regions near grain boundaries, higher Schmid factors, low slip transmissions, and high intergranular misorientations are more prone to being micromechanical hotspots. The integration of physics-based crystal plasticity with machine learning provides insights into the initiation zones of micromechanical damage in polycrystalline metals.
INTERNATIONAL JOURNAL OF PLASTICITY
(2023)
Article
Chemistry, Analytical
Stephanie Castro Baldivieso, Nathan D. Smith, Zi-Kui Liu, Hojong Kim
Summary: The electrochemical behavior of Gd(III) ions in molten LiCl-KCl-GdCl3 was studied. A single reduction-oxidation wave was observed, confirming a single-step, 3-electron transfer Gd(III)/Gd transition. The cathodic peak potential showed minimal change over a wide range of scan rates, indicating reversible electrode process. The diffusivity values of Gd(III) ions were determined, and the Gd-Bi alloy reference electrode exhibited high stability.
JOURNAL OF ELECTROANALYTICAL CHEMISTRY
(2023)
Article
Nanoscience & Nanotechnology
Zi-Kui Liu, Shun-Li Shang, Jinglian Du, Yi Wang
Summary: The thermodynamics of ferroelectric materials and their ferroelectric to paraelectric (FE-PE) transitions are often described by phenomenological Landau theory and more recently by effective Hamiltonian and various potentials. In this study, the zentropy theory is proposed to predict the FE-PE transition without parameter fitting. By considering the total entropy of a system as a weighted sum of entropies of configurations and the statistical entropy among the configurations, the zentropy theory accurately predicts the FE-PE transition in PbTiO3 using first-principles domain wall energies as the only input parameter.
SCRIPTA MATERIALIA
(2023)
Article
Engineering, Manufacturing
Zhening Yang, Hui Sun, Zi-Kui Liu, Allison M. Beese
Summary: This study integrates five hot cracking criteria into feasibility diagrams for three-alloy functionally graded materials (FGMs) fabricated using directed energy deposition (DED) additive manufacturing (AM) to predict crack susceptibility and phase formation. Equilibrium simulations based on Scheil results are carried out to consider solidification microsegregation. The proposed approach successfully predicts crack susceptibility, detrimental phase formation, or interdendritic BCC phase formation in the experimentally observed cracking region, demonstrating its utility in designing future FGMs gradient pathways.
ADDITIVE MANUFACTURING
(2023)
Article
Materials Science, Multidisciplinary
Yi Wang, Yihuang Xiong, Tiannan Yang, Yakun Yuan, Shun -Li Shang, Zi-Kui Liu, Venkatraman Gopalan, Ismaila Dabo, Long-Qing Chen
Summary: This study presents a first-principles-based approach to calculate finite temperature thermal and electronic transport properties. It can be used to model and understand structural evolution during electronic, magnetic, and structural phase transitions at the mesoscale. A computationally tractable model is introduced to estimate electron relaxation time and its temperature dependence. The model is applied to Ca3Ru2O7 to investigate the electrical resistivity across the electronic phase transition at 48 K. The quasiharmonic phonon approach and Boltzmann transport theory are employed to account for thermal expansion and calculate the temperature dependence of electrical conductivity.
Article
Nanoscience & Nanotechnology
Bo Pan, Hui Sun, Dongyue Xie, Shun-Li Shang, Nan Li, Blair E. Carlson, Yumeng Li, Zi-Kui Liu, Jingjing Li
Summary: This study investigates the correlations between galvanic corrosion, intermetallic compound formation, and welding energy input with regards to the initiation and propagation of micro-cracks in micropillars of resistant spot welding joints between aluminum and steel. The results show that higher welding energy leads to more severe corrosion and easier cracks initiation and propagation. Micropillars from the high welding energy region have a higher average yielding stress due to the thicker intermetallic compound layer.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2024)
Article
Chemistry, Physical
Kaixin Liang, Hui Zhang, Yongfeng Liang, Shun-Li Shang, Zi-Kui Liu, Junpin Lin
Summary: By coordinating nitrogen doping and pore structure, N-doped porous carbon materials were fabricated with highly comparable properties to commercial Pt/C catalysts. These carbon catalysts exhibited high catalytic activity and peak power density, making them highly feasible for practical applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
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.
