Article
Chemistry, Physical
Ling Fu, Longbin Yan, Long Lin, Kun Xie, Linghao Zhu, Chaozheng He, Zhanying Zhang
Summary: The study investigates the catalytic potential of Fe-embedded Au (111) monolayer for N2 fixation, demonstrating its ability to activate inert N2 molecules and identifying the limiting step of the N2 reduction reaction.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Energy & Fuels
Muhammad Irfan, Sikander Azam, Tuan V. Vu, Souraya Goumri-Said
Summary: The optoelectronic properties and hydrogen storage capacity of Mg(0.915)A(0.085)H(2) (A = Ti, Fe) compounds were explored using density functional theory calculations and complex dielectric function analysis, showing semiconductor behavior and high hydrogen storage capacities for both compounds.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Materials Science, Multidisciplinary
Juan Ding, Wentan Zhu, Yunzhu Ma, Wensheng Liu, Yufeng Huang, Chaoping Liang
Summary: In this study, the phase relationship in the W-Fe-C ternary system was systematically investigated using symmetry principles in crystal chemistry and first-principles thermodynamics. The formation and transformation pathways of ternary carbides under different carbon concentrations were determined through calculations and experimental verification, providing important theoretical and experimental evidence for understanding solid state phase reactions.
MATERIALS & DESIGN
(2022)
Article
Chemistry, Physical
Yi-Yu Hu, Yao-Ping Xie, Lu Wu, Jian-Tao Qin, Rong-Jian Pan, Mei-Yi Yao
Summary: In this study, the mechanism of irradiation-swelling of F/M steels was investigated using a first-principles method. It was found that Frenkel pairs, specifically atomic vacancy and self-interstitial atom, affect the lattice volume of Fe-13Cr, resulting in alloy swelling. Furthermore, the faster diffusion of defects in Fe-13Cr compared to pure alpha-Fe was identified as an important factor for the good swelling resistance of Fe-13Cr.
Article
Chemistry, Physical
Sungil Hong, Minttu M. Kauppinen, Evan V. Miu, Giannis Mpourmpakis, Henrik Groenbeck
Summary: This study investigates the kinetic understanding of partial CH4 oxidation with H2O2 on single Fe atoms supported by N-functionalized graphene. The results show that both CH3OH and CH3OOH are produced, with temperature and H2O2 concentration affecting the selectivity. The study provides a detailed reaction mechanism and guidance for efficient methane conversion using single-atom Fe catalysts.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Zhigang Wu, Hessam Malmir, Othmane Benafan, John W. Lawson
Summary: This study investigates the martensitic transition temperatures (MTTs) of high-temperature ternary shape memory alloys (SMAs) based on NiTiHf using ab initio molecular dynamics (MD) and thermodynamics integration methods. The computed MTTs are in good agreement with measured data, providing a computational design approach for multi-component SMAs with desired properties.
Article
Chemistry, Physical
William Z. Van Benschoten, Hayley R. Petras, James J. Shepherd
Summary: In this study, full configuration interaction and density matrix quantum Monte Carlo methods are used to calculate the electronic free energy surface of the nitrogen dimer within the free-energy Born-Oppenheimer approximation. We observe a temperature regime where the internal energy enhances bond strength and entropy contributions gradually weaken the bond with increasing temperature. The thermally driven dissociation of the nitrogen dimer is predicted to occur between 22,000 and 63,200 K depending on symmetries and basis set, with inclusion of more spatial and spin symmetries reducing the required temperature. The structure of the density matrix at various temperatures and bond lengths is explored to understand the origin of these observations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Multidisciplinary Sciences
Zheng-Da He, Rebekka Tesch, Mohammad J. Eslamibidgoli, Michael H. Eikerling, Piotr M. Kowalski
Summary: The doping of Fe at low concentrations enhances the electrocatalytic performance of NiOOH for the oxygen evolution reaction (OER). The existence of Fe in a low-spin state explains the large solubility limit of Fe and similarity of FeO and Ni-O bond lengths in the Fe-doped NiOOH phase. The transition from low-spin to high-spin state at around 25% Fe concentration is consistent with the experimentally determined solubility limit of Fe in NiOOH. The computed thermodynamic overpotentials for doped and pure materials are in good agreement with the measured values, indicating the key role of the low-spin state of Fe in the OER activity of Fe-doped NiOOH electrocatalysts.
NATURE COMMUNICATIONS
(2023)
Article
Physics, Applied
Chun-Mei Li, Shun-Jie Yang, Yang Zhang, Ren-Zhong Huang
Summary: The study systematically investigates the effects of local atomic and magnetic configurations on the phase stability and elastic property of Fe1-xPdx shape memory alloys. It is found that the phase diagram, equilibrium lattice parameters, and elastic constants of these alloys are in line with experimental and theoretical data. Additionally, the introduction of 4% magnetic disorder effectively prevents the fctII structure while allowing the thermoelastic martensitic transformation of fcc-fctI to still be retained at 0K.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Chemistry, Physical
Adib J. Samin
Summary: The oxidation thermodynamics of Ti-Nb alloys were studied using Density Functional Theory (DFT), revealing that the presence of Ti favors the formation of TiO2 and enhances oxidation resistance in the alloys. The study also showed that NbxTi1-xO2 rutile oxides are more stable than NbxTi1-xO, providing valuable insights for high temperature applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Ci Wang, Stephan Schonecker, Wei Li, Yaochun Yang, Qing-Miao Hu, Levente Vitos
Summary: Using density-functional theory, we determined the generalized stacking fault energy for the twinning system in Fe and Fe-Cr alloys, showing that the isosceles twin boundary configuration is energetically preferred. The magnetic ordering effects and Cr content have significant influences on the twin boundary formation and migration energies in different magnetic states.
Article
Biochemistry & Molecular Biology
Esteban A. A. Marques, Stefan De Gendt, Geoffrey Pourtois, Michiel J. J. van Setten
Summary: The availability of thermochemical properties is important for predicting the equilibrium compositions of chemical reactions. Thermochemistry calculated from first-principles methods like DFT can be used for new processes. In this study, 117 molecules were used to construct 2648 reactions and benchmarked against DFT for different functionals and basis sets. The results show that DFT can accurately predict equilibrium compositions without temperature dependence below 1000 K and demonstrate correct qualitative behavior for temperature-dependent compositions.
Article
Chemistry, Multidisciplinary
Damian Paliwoda, Laure Vendier, Livia Getzner, Frederico Alabarse, Davide Comboni, Baptiste Martin, Seyed Ehsan Alavi, Mario Piedrahita Bello, Lionel Salmon, William Nicolazzi, Gabor Molnar, Azzedine Bousseksou
Summary: Two benchmark Fe(II)-triazole spin-crossover compounds, [Fe(Htrz)2trz]BF4 (1) and [Fe(NH2trz)3]SO4 (2), were investigated using various techniques to evaluate their transformation strain, compressibility, and anisotropy. Elastic softening and mechanical damping were observed during the spin-crossover process in both compounds, suggesting a coupling between spin state and lattice strain. The elastic potential energy, stored elastic work, and frictional work were assessed, providing important insights for understanding the behavior of this compound family and guiding their technological applications.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Hongcan Chen, Wei Xu, Qun Luo, Qian Li, Yu Zhang, Jingjing Wang, Kuo-Chih Chou
Summary: Martensitic transformation is important for strengthening steels, but its thermodynamic prediction is limited by the lack of multicomponent interaction parameters. The driving forces of martensitic transformation can be classified into chemical and non-chemical driving forces. By optimizing magnetic parameters and constructing integrated models, the prediction accuracy of martensitic transformation temperature can be improved.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Astronomy & Astrophysics
Juan Garcia-Bellido, Llorenc Espinosa-Portales
Summary: The theory of general relativistic entropic acceleration suggests that cosmic acceleration can be explained without the need for a cosmological constant, by considering the growth of entropy associated with the causal horizon of the universe. It may potentially solve issues in cosmology such as the so-called Hubble tension.
PHYSICS OF THE DARK UNIVERSE
(2021)
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, Multidisciplinary
Du Cheng, Kang Wang, Bi-Cheng Zhou
Summary: This study critically reviews the crystal structures and stabilities of phases in the Mg-Zn system and identifies three key unanswered questions. Using first-principles calculations, the atomic structures of GP zones are predicted, the structures of beta(1)' precipitates are provided, and the origin of the two distinct multiple orientations between the beta(2)' phase and the matrix is traced. A feasible precipitation sequence in Mg-Zn alloys is suggested.
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
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
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.