Article
Multidisciplinary Sciences
Peng-Kai Kao, Bryan J. VanSaders, Sharon C. Glotzer, Michael J. Solomon
Summary: This research demonstrates that cyclically applied electric fields can improve the quality of colloidal crystals by annealing local disorder. The optimal off-duration for maximum annealing is found to be approximately half of the characteristic melting half lifetime of the crystalline phase. Local six-fold bond orientational order grows more rapidly than global scattering peaks, indicating that local restructuring leads to global annealing.
SCIENTIFIC REPORTS
(2021)
Article
Chemistry, Multidisciplinary
Yu-Peng Huang, Yijie Xia, Lijiang Yang, Jiachen Wei, Yi Isaac Yang, Yi Qin Gao
Summary: SPONGE is a software package for molecular dynamics simulation that utilizes various potential energy functions and the latest CUDA-enabled GPUs. The research group focuses on developing methods and theories to understand molecular mechanisms, combining enhanced sampling methods with machine learning techniques. The researcher got into theoretical chemistry as a PhD student and emphasizes curiosity, passion, and persistence as important qualities for scientific research.
CHINESE JOURNAL OF CHEMISTRY
(2022)
Review
Engineering, Multidisciplinary
Wu LingJun, Xu ZhenMing, Wang ZiXuan, Chen ZiJian, Huang ZhiChao, Peng Chao, Pei XiangDong, Li XiangGuo, Jonathan P. Mailoa, Hsieh Chang-Yu, Wu Tao, Yu Xue-Feng, Zhao HaiTao
Summary: This review provides a detailed overview of the role of machine learning in accelerating carbon neutrality research, specifically in energy management, screening of novel energy materials, and ML interatomic potentials. It highlights the applications of two selected MLIP algorithms and emphasizes the important role of machine learning in advancing global-scale energy management, unprecedented screening of advanced energy materials in massive chemical space, and revolutionizing atomic-scale simulations of MLIPs.
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
(2022)
Article
Chemistry, Applied
Xue-Ting Fan, Xiao-Jian Wen, Yong-Bin Zhuang, Jun Cheng
Summary: In this study, machine learning accelerated molecular dynamics (MLMD) is used to investigate the microstructure of the GaP(110)-water interface, unraveling the mechanisms of proton transfer and providing valuable insights into the photoelectrocatalytic mechanisms and performance improvement of photoelectrochemical cells.
JOURNAL OF ENERGY CHEMISTRY
(2023)
Article
Chemistry, Physical
Yifeng Zhang, Hui Huang, Jie Tian, Chengwei Li, Yuchen Jiang, Zeng Fan, Lujun Pan
Summary: Using machine learning force field accelerated molecular dynamics (MLMD), this study constructed the electric double layer (EDL) of microporous carbon at different electrode potentials, providing insight into the microscopic information of the interface and the role of electrode potential in ion storage. The study also identified the optimal pore size for the desolvation effect.
ENERGY STORAGE MATERIALS
(2023)
Article
Chemistry, Physical
Taejin Kwon, Tanner A. Wilcoxson, Delia J. Milliron, Thomas M. Truskett
Summary: This study investigates the dynamic behavior of linked networks of patchy colloids using a coarse-grained model and reveals the control of colloid-colloid bond persistence time on the slow relaxation of the self-intermediate scattering function. The model exhibits characteristic equilibrium gel formation and re-entrant network formation without phase separation as a function of linker concentration.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Jingbai Li, Steven A. Lopez
Summary: This study uses machine-learning-accelerated photodynamics simulations to investigate the structural information and reaction outcomes of a series of fluorobenzenes. The research provides insights into the effects of pseudo Jahn-Teller distortions on the excited-state lifetimes of fluorobenzenes.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Multidisciplinary
Sangmin Lee, Thi Vo, Sharon C. Glotzer
Summary: In this study, hard truncated triangular bipyramids self-assemble into seven different colloidal clathrate crystals, consisting of cages that are either empty or occupied by guest particles. Monte Carlo simulations reveal that the crystallization occurs through the compartmentalization of entropy between low- and high-entropy subsystems for the host and guest particles. The researchers also use entropic bonding theory to design host-guest colloidal clathrates with explicit interparticle attraction for experimental realization.
Article
Biochemistry & Molecular Biology
Baddipadige Raju, Himanshu Verma, Gera Narendra, Bharti Sapra, Om Silakari
Summary: The study utilized in-silico approaches to identify selective CYP1B1 inhibitors, screening for the most stable inhibitors through molecular docking analysis, which may offer a new avenue for addressing resistance in tumors.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Multidisciplinary
Thomas M. Linker, Ken-ichi Nomura, Shogo Fukushima, Rajiv K. Kalia, Aravind Krishnamoorthy, Aiichiro Nakano, Kohei Shimamura, Fuyuki Shimojo, Priya Vashishta
Summary: We have developed a method called NNQMD-BEC, which combines electric-field dynamics with the Born effective charge (BEC) to extend the Neural Network Quantum Molecular Dynamics (NNQMD) simulation method. We validated NNQMD-BEC for the switching mechanisms of classic ferroelectric PbTiO(3) bulk crystal and 180° domain walls. Our simulations accurately describe the nucleation and growth mechanism during domain wall switching. In triaxially strained PbTiO3 with common strain conditions in many superlattice configurations, we observed the induction of a flux-closure texture with the application of an electric field perpendicular to the original polarization direction.
Article
Chemistry, Physical
Wenjie Zhou, Yein Lim, Haixin Lin, Sangmin Lee, Yuanwei Li, Ziyin Huang, Jingshan S. Du, Byeongdu Lee, Shunzhi Wang, Ana Sanchez-Iglesias, Marek Grzelczak, Luis M. Liz-Marzan, Sharon C. Glotzer, Chad A. Mirkin
Summary: This study successfully assembled colloidal quasicrystals by exploiting the geometry of nanoscale decahedra and the programmable bonding characteristics of DNA immobilized on their facets. The process is enthalpy-driven, works over a range of particle sizes and DNA lengths, and is made possible by the energetic preference of the system to maximize DNA duplex formation and favor facet alignment. The resulting colloidal quasicrystals exhibit specific structures with stacking disorder providing thermodynamic stability.
Article
Mechanics
Zijing Wang, Chengqian Song, Fenghua Qin, Xisheng Luo
Summary: The study utilized molecular dynamics simulation and machine learning to construct a data-based model, revealing correlations between reflection velocity and incidence velocity. Two improved scattering kernels were proposed to better reproduce the velocity probability density determined from MD simulation.
JOURNAL OF FLUID MECHANICS
(2021)
Article
Chemistry, Multidisciplinary
Tian Guo, Lianping Wu, Teng Li
Summary: By integrating molecular dynamics simulation, machine learning algorithms, and genetic algorithms, researchers have developed an efficient design strategy for MPEAs, successfully predicting optimal compositions of CoNiCrFeMn alloys with high stiffness and critical resolved shear stress.
Article
Biochemistry & Molecular Biology
Mostafa Montazeri, Mahsa Baghban Salehi, Babak Fazelabdolabadi, Saeed Golmohammadi
Summary: In this study, the relationship between molecular structures of peptide-based hydrogels and their viscoplastic properties was explored using machine learning. Compounds were selected based on a prescribed full list of peptide-based materials exhibiting hydrogel functionality. A complete set of molecular descriptors and fingerprints was considered, resulting in the analysis of 17,968 peptide-based structures. The frequency-dependent mechanical response of peptide-based hydrogels was found to be statistically correlated with their (inter)molecular attributes.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Physical
Hector Lopez-Rios, Ali Ehlen, Monica Olvera de la Cruz
Summary: The researchers studied sublattice melting in colloidal crystals using a molecular dynamics model, finding that the transition from localization to delocalization is continuous, mainly influenced by lattice vibrations and interaction strengths between colloid species, and driven by thermodynamic factors.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Ceramics
Pengfei Liu, Randall E. Youngman, Lars R. Jensen, Morten M. Smedskjaer
Summary: This study investigates the structure and mechanical properties of lithium borophosphate glasses. The addition of boron in the phosphate network increases the network rigidity and enhances properties such as density, hardness, and glass transition temperature. However, it also decreases Poisson's ratio and crack initiation resistance. The presence of trigonal boron units in high-B2O3 glasses significantly affects atomic packing density and Vickers hardness.
INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE
(2023)
Article
Engineering, Mechanical
Jared Rivera, Yuzhe Cao, Longwen Tang, Mathieu Bauchy
Summary: In this article, a procedure that combines analytic investigation and numerical simulation is presented to capture the elastic field in the mixed boundary condition. The validation of the peridynamic model is conducted through a numerical uniaxial tensile test and compared with analytic solutions.
PROCEEDINGS OF THE INSTITUTION OF MECHANICAL ENGINEERS PART C-JOURNAL OF MECHANICAL ENGINEERING SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Ying Shi, Binghui Deng, Jorg Neuefeind, Qi Zhou, Morten M. Smedskjaer, Stephen R. Elliott, Mathieu Bauchy
Summary: Atomic structure plays a crucial role in determining the physical properties of materials, including glasses. In this study, the researchers investigated the structure-property relationships in glasses by manipulating their density and hardness through thermal-annealing and pressure-quenching processes. Neutron total-scattering patterns were used to analyze the structural changes, and the results indicated that medium-range structure changes were closely correlated with the properties, specifically hardness.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Chemistry, Physical
Gongming He, Xiaoqiang Peng, Haotian Zhou, Guoliang Huang, Yanjun Xie, Yong He, Han Liu, Ke Huang
Summary: The Invar36 alloy-based TPMS cell structures produced using LPBF technology were studied for their deformation behavior, mechanical properties, and energy absorption efficiency. The effects of structure design, wall thickness, and load direction were investigated. The results showed that the G and D cell structures exhibited uniform plastic collapse and had excellent mechanical properties and energy absorption efficiency.
Article
Geosciences, Multidisciplinary
Qican Ran, Yunpei Liang, Quanle Zou, Bichuan Zhang, Rifu Li, Zihan Chen, Tengfei Ma, Fanjie Kong, Han Liu
Summary: The accurate identification of gas migration channels and enrichment regions plays a crucial role in the utilization of gas resources and the safe production of coal mines. This study conducted a similarity simulation of inclined coal seam group multiple mining, focusing on the 1930 Coal Mine in Xinjiang, China. The results revealed significant asymmetric characteristics in the frequency, angle, and width of mining-induced fractures during inclined coal seam group multiple mining. Based on these characteristics, a step-by-step method for determining gas migration channels and enrichment regions was proposed. The surface well gas extraction test in the mining area validated the experimental results and showed satisfactory extraction effects.
NATURAL RESOURCES RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Xuan Ge, Pingsheng Lai, Caijuan Shi, Xiaowei Xu, Jian Wang, Tao Du, Morten M. Smedskjaer, Dongliang Yang, Fan Yang, Wenquan Lu, Jingyu Qin, Jianguo Li, Qiaodan Hu
Summary: Annealed titanate glasses have a flexible network structure that can be modulated by annealing temperature, which is different from the structural changes in traditional network glasses. The rearrangement of the network in barium dititanate glass occurs in a non-monotonic, two-stage process. The irreversible change in network connectivity is attributed to the development of crystal-like cationic motifs.
Article
Materials Science, Multidisciplinary
Sajid Mannan, Mohd Zaki, Suresh Bishnoi, Daniel R. Cassar, Jeanini Jiusti, Julio Cesar Ferreira Faria, Johan F. S. Christensen, Nitya Nand Gosvami, Morten M. Smedskjaer, Edgar Dutra Zanotto, N. M. Anoop Krishnan
Summary: Using a curated dataset of over 3,000 inorganic glasses, we developed machine learning models to predict the composition and load dependence of Vickers hardness. When tested on new glass compositions unseen during training, the standard data-driven ML model failed. To address this gap, we combined an empirical expression with ML to develop a framework called SRIMP, which outperforms the data-driven ML model in predicting the indentation size effect. The deconvolution of hardness into load-dependent and load-independent terms provides a holistic understanding of the composition effect and ISE in glasses.
Article
Multidisciplinary Sciences
Chan Soo Ha, Desheng Yao, Zhenpeng Xu, Chenang Liu, Han Liu, Daniel Elkins, Matthew Kile, Vikram Deshpande, Zhenyu Kong, Mathieu Bauchy, Xiaoyu (Rayne) Zheng
Summary: This study presents a rapid inverse design methodology using generative machine learning and desktop additive manufacturing to create metamaterials with nearly all possible mechanical behaviors. Results show that mechanical behavior with full tailorability can be achieved with nearly 90% fidelity between target and experimentally measured results.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Han Liu, Yuhan Liu, Kevin Li, Zhangji Zhao, Samuel S. S. Schoenholz, Ekin D. D. Cubuk, Puneet Gupta, Mathieu Bauchy
Summary: Numerical simulations have greatly impacted material design, but their application to inverse design has been limited due to high computing cost and lack of differentiability. This study introduces a computational framework that addresses these challenges by using differentiable simulations on the TensorFlow platform to train a deep generative model. The model outputs an optimal porous matrix based on any input sorption isotherm curve. The use of tensor processing units (TPUs) enhances the effectiveness of this inverse design approach.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Yongbao Xiao, Tao Du, Soren S. Sorensen, Zhimin Chen, Christophe A. N. Biscio, Lisbeth Fajstrup, Mathieu Bauchy, Morten M. Smedskjaer
Summary: The medium-range order (MRO) structure of zinc phosphate glasses is studied using persistent homology (PH) method, and the contributions of different ring structures to the structure factor are decomposed.
PHYSICAL REVIEW MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Qi Zhang, Daming Sun, Tao Du, Lars R. Jensen, Deyong Wang, Vladimir Popok, Randall E. Youngman, Morten M. Smedskjaer
Summary: In this work, a Nb-doped barium aluminoborate glass-ceramic is reported, for which both the crack initiation resistance and fracture toughness are improved upon heat treatment, while still maintaining some transparency. It is found that the decrease of coordination numbers of B and Al in the glass phase upon heat treatment contributes to the improvement of the crack initiation resistance. The formed piezoelectric crystal phase BaNb2O6 also helps to improve both crack initiation resistance and fracture toughness by converting stress-induced mechanical energy into electric energy. Meanwhile, the increase in crystallinity and crystal size after heat treatment leads to higher fracture toughness of the glass-ceramics.
APPLIED MATERIALS TODAY
(2023)
Article
Chemistry, Physical
Tao Du, Zhimin Chen, Han Liu, Qi Zhang, Mathieu Bauchy, Yuanzheng Yue, Morten M. Smedskjaer
Summary: This study utilizes molecular dynamics simulations and machine learning techniques to reveal the encoding of fracture behavior and ionic conduction in glassy lithium borophosphate electrolytes within their static structures. The softness metric is identified as an indicator for both fracture resistance and ionic conductivity, as the propensities for bond-switching of boron atoms and migration of lithium ions increase with atomic softness. The out-of-equilibrium interaction of boron and lithium with oxygen neighbors enhances their propensity for bond-switching or rearrangement when experiencing stimuli. These findings enable the discovery of optimum chemical compositions for glassy solid electrolytes with high mechanical stability and high ionic conductivity.
MATERIALS TODAY ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Han Liu, Zijie Huang, Samuel S. Schoenholz, Ekin D. Cubuk, Morten M. Smedskjaer, Yizhou Sun, Wei Wang, Mathieu Bauchy
Summary: Based on graph neural network (GNN), an observation-based graph network (OGN) framework is introduced to simulate complex glass dynamics solely from their static structure, bypassing all physics laws. By applying OGN to molecular dynamics (MD) simulations, successful prediction of atom trajectories evolving up to a few hundred timesteps is achieved, implying that atom dynamics in disordered phases is largely encoded in their static structure, and exploring the potential generality of OGN simulations for many-body dynamics.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Juan Carlos Vega-Vila, Advait Holkar, Ross A. Arnold, Dale P. Prentice, Shiqi Dong, Longwen Tang, Erika Callagon La Plante, Kirk Ellison, Aditya Kumar, Mathieu Bauchy, Samanvaya Srivastava, Gaurav Sant, Dante Simonetti
Summary: This study investigates the adaptable nature of metal cations during hydrothermal synthesis by synthesizing porous materials without organic structure-directing agents. The results show that phillipsite is crystallized selectively in the presence of sodium and potassium, while partial substitution of sodium and potassium with calcium results in the co-precipitation of tobermorite phases. Exclusive tobermorite precipitation is observed when only calcium is used. These findings demonstrate the important role of metal cations in crystallization processes and their ability to vary framework topology in porous materials.
REACTION CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Physical
S. S. Sorensen, M. M. Smedskjaer, M. Micoulaut
Summary: Classical molecular dynamics is employed to investigate the dynamics of alkali ions in Na2S-SiS2 glass, a potential fast ion conductor. The research finds that the diffusion in such thiosilicates exhibits similar features to alkali silicates, including channel-like diffusion and Arrhenius behavior. However, the dynamics show significant heterogeneity, with fast and slow Na ion motion observed both in the high-temperature liquid and in the glassy state.
JOURNAL OF PHYSICAL CHEMISTRY B
(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.