Article
Materials Science, Ceramics
T. Z. Todorova, D. Boyd
Summary: The elastic properties and thermal expansion coefficients of binary and ternary high borate glass networks were studied from first principles. It was found that with increases in boron content, the elastic moduli decrease, while the presence of Sr in Rb-borate networks leads to a sudden increase of the moduli, closely following rules of mixtures. Thermal expansion coefficients for the studied systems are in the range of experimentally known Rb-borates.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Physics, Applied
Mikel J. J. Zaitzeff, Lori J. J. Groven
Summary: This study investigates the influence of magnesium diboride (MgB2) on the electroactive and combustion properties of the fluoropolymer THV. It is found that an increase in MgB2 loading enhances the dielectric, flexoelectric, and burning rate of the composite, while also exhibiting piezoelectric properties within a certain range of solids loading. The multifunctional capabilities of this composite material are demonstrated by generating voltage through the force of the human body.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Ceramics
Bing Wu, Meng-Lin Yang, Yan-Ci Yan, Chong-Geng Ma, Hong-Wu Zhang, Mikhail G. Brik, Miroslav D. Dramicanin, Uygun V. Valiev, Michal Piasecki
Summary: Elpasolite crystals are important for various applications, especially in low-cost high-performance gamma-ray detection. Systematic studies and reliable data on these crystals are crucial for identifying trends and preparing new stable materials with improved performance.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Xuemei Song, Yi Ding, Jimei Zhang, Caifen Jiang, Ziwei Liu, Chucheng Lin, Wei Zheng, Yi Zeng
Summary: This study investigates the effect of phase composition and microstructure on the thermophysical and mechanical properties of Yttrium-stabilized zirconia (YSZ) materials. The results show that YSZ materials with cubic (c-YSZ) phase are more suitable as thermal barrier coatings (TBCs) due to their superior heat insulation, thermal expansion match, and strain tolerance. The c-YSZ phase also has lower thermal conductivity and greater lattice distortion, oxygen vacancies, and sound velocity due to Y2O3 doping. Additionally, the c-YSZ phase exhibits lower elastic modulus, better malleability and plasticity, while the tetragonal (t-YSZ) phase has better fracture toughness.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Construction & Building Technology
Waleska Barbosa, Tulio Honorio
Summary: This study investigates the structure and properties of triclinic tricalcium silicate, providing valuable data for understanding the contribution of polymorphs in cement systems.
CEMENT AND CONCRETE RESEARCH
(2022)
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
Materials Science, Ceramics
Shijun Zhao
Summary: The study found that in high-entropy ceramic carbides, carbon typically exhibits the most significant local lattice distortion, which helps stabilize the ceramic materials. Local distortion affects charge transfer, mechanical properties, and thermodynamic properties of HECs, making them soft and ductile with high strength.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Chemistry, Physical
C. Lenser, J. Zhang, N. Russner, A. Weber, O. Guillon, N. H. Menzler
Summary: Doped ceria is investigated as an electrolyte material for solid oxide cells due to its high ionic conductivity. However, under fuel conditions, ceria is reduced and becomes a mixed ionic-electronic conductor. This leads to chemical expansion and inhomogeneous stresses across the electrolyte, which can cause cell failure. We developed a model to calculate the elastic stresses in the cell and found that it peaks at high temperatures and current densities, consistent with the observed onset of cell failure.
JOURNAL OF POWER SOURCES
(2022)
Article
Construction & Building Technology
Tulio Honorio, Helena Carasek, Oswaldo Cascudo
Summary: In this study, molecular simulations were performed to compute the physical properties of Friedel's salt and provide the temperature-dependent thermoelastic properties. These findings are important for the application of Friedel's salt data in multiscale modeling.
CEMENT AND CONCRETE RESEARCH
(2022)
Article
Physics, Applied
Motoharu Imai, Takanobu Hiroto
Summary: The relationship between the volumetric thermal expansion coefficient alpha (V) and the bulk modulus B (0) for various silicides is discussed. The study shows that silicides with smaller bulk modulus values tend to have larger thermal expansion coefficients.
JAPANESE JOURNAL OF APPLIED PHYSICS
(2023)
Article
Engineering, Geological
Zi-jun Feng, Yang-sheng Zhao, Dong-na Liu
Summary: The research shows that the permeability of granite increases with temperature, with coarser-grained granite exhibiting a more significant increase in permeability. Factors such as grain size, temperature, and elastic modulus have a significant impact on thermal cracking and induced permeability.
ROCK MECHANICS AND ROCK ENGINEERING
(2021)
Article
Physics, Condensed Matter
M. Barhoumi, D. Rocca, M. Said, S. Lebegue
Summary: Elastic constants play a central role in regulating the thermo-mechanical and anisotropic response of materials. In this study, diamond and silicon's elastic constants were obtained using density functional theory and the random phase approximation, showing excellent agreement with experimental data. The mechanical properties of these materials were studied, and 3D and 2D plots were visualized for Young's modulus, Poisson's ratio, and others.
SOLID STATE COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Jin Zhang, Jeffrey M. McMahon
Summary: The temperature-dependent elastic constants of ZrC and HfC show changes with temperature, but some constants remain nearly temperature-independent. Further exploration and discussion on the temperature effects on various mechanical properties provide insights into the performance of these materials at elevated temperatures. The vibrational component of the free energy is found to be important in calculating mechanical properties accurately at high temperatures.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
H. X. Chen, L. Sheng, Z. L. Zhang, X. C. Wen, D. L. Yang, X. Y. Ye, P. Q. Dai
Summary: Due to their laminated structure, MAX phases and MAX-phase-like compounds possess excellent damage tolerance capability, thermal/electrical conductivity, and other functional properties, showing promising prospects for structural-functional applications. In this study, a new MAX-phase-like ternary carbide, V8P6C, with layered characteristics was discovered. It has a layered structure formed by repeated stacking of V6C-octahedrons and VP6-distorted-octahedrons, exhibiting thermal expansion anisotropy and high compressibility anisotropy. The unique structure and properties of V8P6C were revealed through experiments and calculations, and its good damage tolerance capability was predicted.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2024)
Article
Chemistry, Multidisciplinary
Per Soderlind, Lin H. Yang, Alexander Landa, Amanda Wu
Summary: In this study, elasticity, lattice dynamics, and thermal expansion of uranium and U-6Nb alloy were calculated using DFT+OP density functional theory. It was found that introducing niobium into uranium softens the elastic moduli, particularly the shear modulus, making the material more ductile. The combination of a harmonic model with DFT+OP electronic structure successfully replicated the lattice dynamics and thermal expansion in alpha uranium.
APPLIED SCIENCES-BASEL
(2021)
Article
Chemistry, Inorganic & Nuclear
M. Sekar, N. V. Chandra Shekar, R. Babu, P. Ch. Sahu, A. K. Sinha, Anuj Upadhyay, M. N. Singh, K. Ramesh Babu, S. Appalakondaiah, G. Vaitheeswaran, V. Kanchana
JOURNAL OF SOLID STATE CHEMISTRY
(2015)
Article
Chemistry, Physical
K. Ramesh Babu, G. Vaitheeswaran
CHEMICAL PHYSICS LETTERS
(2013)
Article
Chemistry, Physical
K. Ramesh Babu, G. Vaitheeswaran
CHEMICAL PHYSICS LETTERS
(2014)
Article
Chemistry, Physical
G. Shwetha, V. Kanchana, K. Ramesh Babu, G. Vaitheeswaran, M. C. Valsakumar
JOURNAL OF PHYSICAL CHEMISTRY C
(2014)
Article
Physics, Condensed Matter
K. Ramesh Babu, G. Vaitheeswaran
JOURNAL OF PHYSICS-CONDENSED MATTER
(2014)
Article
Chemistry, Inorganic & Nuclear
J. Ramanna, N. Yedukondalu, K. Ramesh Babu, G. Vaitheeswaran
SOLID STATE SCIENCES
(2013)
Article
Chemistry, Inorganic & Nuclear
K. Ramesh Babu, G. Vaitheeswaran
SOLID STATE SCIENCES
(2013)
Article
Physics, Condensed Matter
I. Panneer Muthuselvam, Raja Nehru, K. Ramesh Babu, K. Saranya, S. N. Kaul, Shen-Ming Chen, Wei-Tin Chen, Yanwen Liu, Guang-Yu Guo, Faxian Xiu, R. Sankar
JOURNAL OF PHYSICS-CONDENSED MATTER
(2019)
Article
Chemistry, Inorganic & Nuclear
Raman Sankar, I. Panneer Muthuselvam, K. Ramesh Babu, G. Senthil Murugan, Karthik Rajagopal, Rakesh Kumar, Tsung-Chi Wu, Cheng-Yen Wen, Wei-Li Lee, Guang-Yu Guo, Fang-Cheng Chou
INORGANIC CHEMISTRY
(2019)
Article
Physics, Multidisciplinary
Y. M. Sheu, Y. M. Chang, C. P. Chang, Y. H. Li, K. R. Babu, G. Y. Guo, T. Kurumaji, Y. Tokura
Article
Chemistry, Multidisciplinary
Raman Sankar, I. Panneer Muthuselvam, Karthik Rajagopal, K. Ramesh Babu, G. Senthil Murugan, Khasim Saheb Bayikadi, K. Moovendaran, Chien Ting Wu, Guang-Yu Guo
CRYSTAL GROWTH & DESIGN
(2020)
Article
Materials Science, Multidisciplinary
G. Senthil Murugan, K. Ramesh Babu, R. Sankar, W. T. Chen, I. Panneer Muthuselvam, Sumanta Chattopadhyay, K-Y Choi
Summary: The magnetic and thermodynamic properties of layered single-crystal K2Ni(MoO4)(2) with structural and magnetic dimers were investigated. Experimental results suggest that K2Ni(MoO4)(2) constitutes a nearly isolated two-dimensional S = 1 dimer model. The nearest-neighbor coupling constant J(1) between Ni spins is an order of magnitude larger than all interdimer couplings.
Article
Materials Science, Multidisciplinary
K. Ramesh Babu, Guang-Yu Guo
Proceedings Paper
Physics, Applied
G. Vaitheeswaran, K. Ramesh Babu
SOLID STATE PHYSICS: PROCEEDINGS OF THE 58TH DAE SOLID STATE PHYSICS SYMPOSIUM 2013, PTS A & B
(2014)
Article
Multidisciplinary Sciences
G. Vaitheeswaran, K. Ramesh Babu, N. Yedukondalu, S. Appalakondaiah
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.
