Article
Multidisciplinary Sciences
Christian Dam Vedel, Soren Smidstrup, Vihar P. Georgiev
Summary: In this study, polytypic defects in Indium Phosphide (InP) were investigated using density functional theory and non-equilibrium Greens functions. The study found that interfaces between the Zincblende crystal structure and the Wurtzite phase in InP exhibit anisotropic band structure transition and require a minimal width of 10 nm for crystal-phase quantum wells. Despite reducing conductivity across the defect-plane, a high degree of polytypic defects is still desirable due to a higher fraction of Wurtzite segments in a highly phase-intermixed system.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Prodyut Roy, Anup Pramanik, Pranab Sarkar
Summary: For π-conjugated systems, the injection of excess charge on an individual polyphenylene leads to structural and electronic changes, resulting in localized cationic and anionic polarons, which in turn affect the conductance behavior.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Baoyu Geng, Peichang Deng, Youchi Li, Jiezhen Hu
Summary: This study analyzes the hardness, elastic modulus, and distribution of hardness and elastic modulus in M7C3 carbide grains using nanoindentation technology. The structure of stacking faults (SFs) in M7C3 carbides is analyzed using transmission electron microscopy (TEM). First-principles calculations reveal the mechanism of how SFs influence the carbide hardness.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Dongsheng Wen, Michael S. Titus
Summary: This study investigates the driving force of Suzuki segregation in the Co-Ni binary system and predicts temperature- and composition-dependent stacking fault energies. Configurational and vibrational effects aid in stabilizing stacking faults, with segregation of Co to the innermost planes of the faults. The method developed here could be used to inform alloy design strategies and predict segregation in other interfacial problems.
Article
Chemistry, Physical
Xiaojie Li, Stephan Schonecker, Levente Vitos, Xiaoqing Li
Summary: This study investigates the stacking fault energies (SFE) of 29 single-phase fcc high-entropy alloys (HEAs) and finds a strong correlation between unstable SFE and shear modulus. The ratio of intrinsic SFE to unstable SFE, gamma isf/gamma usf, is identified as a characteristic measure that ranks the tendencies to exhibit deformation twinning and transformation to hexagonal close-packed martensite.
Article
Chemistry, Physical
P. Alvarez-Zapatero, A. Lebon, R. H. Aguilera del Toro, A. Aguado, A. Vega
Summary: This study conducted a comprehensive ab initio investigation on ZnMg nanoalloys, revealing that small amounts of magnesium can increase oxygen reactivity while reducing stress on the cluster substrate, promoting the growth of the oxide crust and protecting the core. Experimental observations suggest that stoichiometries close to Mg2Zn11 and MgZn2 compositions are optimal for corrosion protection in Zn-Mg alloys.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Chun Chen, Jialin Niu, Hua Huang, Donghui Zhu, Jian-Feng Nie, Guangyin Yuan
Summary: The study found that transition elements Ti, Mn, and Fe can increase the stability of Zn-based alloys by forming strong interatomic bonding, recommending them as suitable alloying elements for superior mechanical properties.
Article
Chemistry, Multidisciplinary
Mengen Wang, Sai Mu, James S. Speck, Chris G. van de Walle
Summary: This study investigates the energetics and electronic structures of planar defects in monoclinic β-Ga2O3 using density functional theory calculations. The formation energy of twin boundaries (TBs) on different planes is examined, and it is found that TBs on the (100)A plane have the lowest energy. Stacking faults (SFs) on the (100) plane also have lower energy compared to SFs on the (010) and (001) planes. Although TBs and SFs on planes other than (100) have higher energies, they have been observed in epitaxial layers, and their origins are explained in terms of growth region coalescence or low-energy TBs on the growing surface.
ADVANCED MATERIALS INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Julian Brodie, Maryam Ghazisaeidi
Summary: In this study, we calculated the Gibbs Free Energy of stacking faults relevant to (c+a) slip and the cross-slip energy barrier of (c+a) screw dislocations in Mg, Mg-Al, and Mg-Ca alloys using density functional theory and the quasiharmonic approximation. It was found that the pyramidal II stacking fault energy is lower than the pyramidal I in pure Mg for a large temperature range, while the opposite is true in alloys at all temperatures. The addition of Al and Ca significantly reduces the pyramidal I stacking fault energy at room temperature, aiding in the stabilization of pyramidal I dislocations.
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Chengru Wang, Han Wu, Hong Zhu, Yan-Ting Sun, Chaoying Xie
Summary: This study investigates the impurity effects on the generalized stacking fault energy (GSFE) of InP through first-principles calculations, finding that the incorporation of impurity elements significantly decreases the GSFE of InP, primarily attributed to electronic effects. These results contribute to understanding the stacking fault characteristics of III-V compounds incorporated with different impurities.
Article
Chemistry, Physical
Chengxiong Zou, Jinshan Li, Lei Zhu, Ying Zhang, Gang Yao, Bin Tang, Jun Wang, Hongchao Kou, Haifeng Song, William Yi Wang
Summary: This study comprehensively investigated the electronic structures and properties of ten TiAl/Ti2AlNb heterogeneous interfaces, revealing their interfacial bonding features, strength, and relative stability. The analysis showed that the TiAl/D0(19) interface with the lowest energy was considered the most stable phase boundary.
Article
Materials Science, Multidisciplinary
Jiaxin Zhang, Xin Ding, Ruirun Chen, Wenchao Cao, Yong Zhang, Jingjie Guo
Summary: To enhance the hydrogen storage performance of Mg-rich alloys, element Sc is introduced into Mg-Y-Zn alloy, which effectively enhances the dehydrogenation kinetics and facilitates the decomposition of YH3. Sc-doping weakens H2 sorption but ensures H atom diffusion in the Mg matrix. Sc substitution makes it difficult for hydrogen to diffuse deeper into the samples, resulting in a large ratio of unhydrided Mg.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Physics, Multidisciplinary
Weiwei Xu, Ting Sun, Yingzhao Jiang, Xiaoying Qu, Xia Yan, Liyang Wang, Xinfeng Wang, Jinbao Huang, Xiaozhi Wu
Summary: Two-dimensional transition metal dichalcogenides monolayer can be tuned to topological insulators by introducing stacking faults, which opens up new possibilities for electronic and spintronic devices.
Article
Nanoscience & Nanotechnology
Deping Zhang, Jinhui Zhang, Tao Xu, Yaqin Zhang, Chaojie Che, Dongdong Zhang, Jian Meng
Summary: This paper presents a new mechanism for increasing the creep resistance of magnesium alloys, namely reducing the minimum creep rate by introducing nano-spaced stacking faults. The finding provides a reference for developing magnesium alloys with superior creep resistance.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Materials Science, Multidisciplinary
Feng Zhang, Qiang Li, Michael V. Glazoff, Ryan T. Ott
Summary: First-principles calculations were used to study the interfaces between Al and SiC, a commonly used strengthening agent in Al/MMC. The study found that C-terminated interfaces exhibited higher work of adhesion than Si-terminated interfaces, indicating stronger interfacial bonding. The electron localization function revealed a covalent character for the chemical bonding between Al and C, while the bonding between Al and Si was predominantly metallic. The work of adhesion for C-terminated interfaces increased with the number of dangling bonds at the interface, while the opposite trend was observed for Si-terminated interfaces. Additionally, the interface energy for Si-terminated interfaces was similar to that of C-terminated interfaces, suggesting the coexistence of both termination types in the Al/SiC system.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
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
Materials Science, Ceramics
Dongxin Gao, Deye Lin, Ke Ren, Shiliang Luan, Guangxu Zhao, William Yi Wang, Jinshan Li, Yiguang Wang
Summary: The oxygen diffusion behaviors through barium-strontium aluminosilicates (BSAS), a typical EBC material, were studied. It was found that interstitial oxygen can stably exist and diffuse through BSAS, forming a complete three-dimensional diffusion network. The bond length of Si-Al-O was found to serve as a measure of interstitial oxygen diffusion in BSAS. The oxygen permeability of BSAS can be decreased by adjusting the proportions of alkaline earth elements present in the structure.
CERAMICS INTERNATIONAL
(2023)
Article
Materials Science, Multidisciplinary
Gang Yao, William-Yi Wang, Pei-Xuan Li, Ke Ren, Jia-Qi Lu, Xing-Yu Gao, De-Ye Lin, Jun Wang, Yi-Guang Wang, Hai-Feng Song, Zi-Kui Liu, Jin-Shan Li
Summary: This study comprehensively investigates the effects of transition metals on high-entropy diborides (HEBs) and reveals the optimization mechanism of hardness based on the lattice distortion and electron contribution of transition metal atoms.
Article
Nanoscience & Nanotechnology
Hui Xue, Yongfeng Liang, Hui Peng, Yanli Wang, Shun-Li Shang, Zi-Kui Liu, Junpin Lin
Summary: In this study, a microstructural modification technique was used to improve the plasticity and interfacial cohesion of TiAl alloys by introducing Ti5Si3 and Ti2AlN precipitates using additive manufacturing techniques.
SCRIPTA MATERIALIA
(2023)
Article
Materials Science, Multidisciplinary
Yan Liu, Jinshan Li, Bin Tang, William Yi Wang, Yudong Chu, Lei Zhu, Weiqing Bi, Xiaofei Chen, Hongchao Kou
Summary: The microstructural evolution and creep behavior of the Ti-43.5Al-4Nb-1Mo-0.1B alloy were studied using SEM and TEM. The alloy with a fully lamellar (FL) microstructure containing the least grain boundary beta(o) phase (GB-beta(o)) exhibited excellent creep resistance. The formation of beta(o) precipitation in (alpha(2)/gamma) lamellae effectively reduced the generation of dislocations and improved creep resistance.
PROGRESS IN NATURAL SCIENCE-MATERIALS INTERNATIONAL
(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
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
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
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)
Correction
Chemistry, Physical
Chen Luo, Yan Shao, Hua Yu, Hong-zhi Ma, Yu-hao Zhang, Long Gu, Bo Yin, Ming-bo Yang
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Stefano Borocci, Armando Camerlingo, Felice Grandinetti, Maria Rutigliano, Nico Sanna
Summary: The complexes of He, Ne, Ar, Kr, and Xe with B3N3H6 were investigated using MP2, CCSD(T), and SAPT ab initio methods. The complexes can be described as mono-, di-, and tri-coordinated to the N atoms, with stability following the order N-mono < N-di < N-tri. The interactions are dominated by dispersion and the binding energies are within the range of 1 or 2 kcal mol(-1). The results were compared with a recent DFT study on larger BN sheets complexes [Phys. Chem. Chem. Phys. 24 (2022) 2554-2566.].
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
V. Nagarajan, R. Bhuvaneswari, R. Chandiramouli
Summary: In this study, stable phosphoborane was used as a sensor to detect isobutane and n-propane in Liquefied Petroleum Gas (LPG). Phosphoborane demonstrated structural stability and semiconducting nature, and exhibited promising adsorption properties for the LPG molecules.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xiaoxi Xu, Zijiang Yang, Bayaer Buren, Maodu Chen
Summary: In this study, the time-dependent wave packet method was used to investigate the reaction channels and mechanisms of Ca+ + HD. The results show that the CaH+ + D reaction channel plays a primary role, which is consistent with experimental results. Complex forming and direct-abstraction reaction mechanisms exist in this reaction process.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Keshab Pandey, Hae Kyung Jeong
Summary: A free-standing silicon-carbon nanofiber composite film was synthesized and investigated for supercapacitor applications. It exhibited high specific capacitance, energy density, and power density. After 5000 cycles, the film showed excellent specific capacitance retention and Coulombic efficiency.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Xinyu Zhang, Haosong Li, Xiaoyu Cao, Jing Gao, Yong Wei, Jianzhuo Zhu
Summary: The evaporation behavior of nanosized water aggregations on two-dimensional electroneutral solid surfaces with different surface polar unit densities was investigated. The results showed that the evaporation rate changes non-monotonically with the surface polar unit density, and the minimum evaporation rate is obtained when the surface has a modest surface polar unit ratio of 66.7%.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Yanyan Xu, Rui Dai, Xiaojie Wang, Zhijun Qiao, Haowei Wen, Dianbo Ruan, Yuzuo Wang
Summary: This article presents an innovative solvothermal sodium insertion method for synthesizing Triphylite-NaFePO4, which demonstrates optimal electrochemical performance in sodium-ion batteries.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Meiyi Jiang, Kun Yang, Yancheng Liu, Li Yao
Summary: The geometric structure and electronic properties of transition metal M (M = Cu, Fe, Mn)-TiO2 (101) surface adsorbed by NO2 and N2O were calculated by density functional theory (DFT) and DFT + U theory. The results showed that the adsorption of NO2 and N2O on Mn and Fe atoms is more stable, and a large number of active electrons are formed around these atoms, facilitating the catalytic reactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Sergey A. Vyrko, Yulia G. Polynskaya, Nikita A. Matsokin, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik
Summary: In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Chanchan Wang, Quan Yang, Yanzhi Ding, Xiaoyong Lu, Dong Tian
Summary: It has been found that the introduction of buffer layers improves the electrical performance of solid oxide fuel cells (SSOFCs). In this study, varying ratios of Gd-doped CeO2 were used as buffer layers in YSZ-based SSOFCs. The results demonstrate that the performance of SSOFCs is enhanced when a buffer layer is added, with the highest performance achieved using Ce0.8Gd0.2O2-delta (GDC20) as the buffer layer. This suggests that the use of GDC series buffer layers is an attractive strategy to optimize performance loss due to electrolyte-electrode interactions.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Wang Li, Yi-Fan Zhang, Jia-Bin Huang, Chang-Yang Wang, Feng Zhang, Jiu-Zhong Yang, Long Zhao
Summary: The gas-phase reaction of propargyl with vinylacetylene was investigated using synchrotron photoionization and molecular-beam mass spectrometry methodologies. The formation mechanisms of the resulting cyclic structures were examined using quantum computations. Two previously unidentified isomers were detected and identified for the first time.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Avijit Pramanik, Sanchita Kundu, Olorunsola Praise Kolawole, Kaelin Gates, Paresh Chandra Ray
Summary: This study investigates the influence of aspect ratio and quantum confinement on the single-photon and two-photon absorption cross-section of perovskite CsPbI3 nanorods. Experimental data shows that CsPbI3 nanorods have an extremely high two-photon absorption cross-section, significantly surpassing organic chromophores and other CsPbBr3 nanocrystals. Moreover, adjusting the aspect ratio can significantly enhance the absorption ability. Additionally, the study also reveals a moderate quantum confinement effect on the single-photon and two-photon absorption cross-section of the nanorods.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Hyon-Tae Pak, Jin-A Choe, Kyong-Sik Ju, Yong -Son Rim
Summary: Drug-loaded cellulose diacetate (CDA) membranes were prepared using different compositions of mixed solvent. The microstructure and performance of the membranes were investigated, and a method to predict drug release properties was proposed. The results showed that the composition of the mixed solvent significantly affected the overall performance of CDA membranes, and the release rates of drugs were related to Δdelta and the intrinsic viscosity of CDA.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Gabriella E. Ravin, E. Curotto
Summary: We have developed a systematic approach to optimize the training set sizes for neural networks in fitting ab initio potential energy surfaces. Using this approach, we have constructed several spectroscopic quality potential energy surfaces for [Li(H2)n]+, n = 1 - 9. The ground state properties have been computed for all the systems and selected states.
CHEMICAL PHYSICS LETTERS
(2024)
Article
Chemistry, Physical
Guohua Xu, Lei Xu, Feng Zhang, Chunling Yu, Yu Song
Summary: NiS1.03@Ni7S6/carbon composite was successfully prepared using corn stalk as a carbon source via a simple adsorption-sulphurization process. The composite exhibited a specific capacitance of 1554.6 F/g at 1 A/g as a supercapacitor electrode, with a capacitance retention rate of 80.4% after 5000 cycles. Furthermore, the NiS1.03@Ni7S6/carbon//AC asymmetric supercapacitor showed a high energy density of 41.2 Wh kg-1 at a power density of 750 W kg-1, and excellent cycling stability with 86.8% capacitance retention after 10,000 cycles.
CHEMICAL PHYSICS LETTERS
(2024)
