Article
Chemistry, Physical
Chunyan Wang, Dahu Chang, Junfei Wang, Qilong Gao, Yinuo Zhang, Chunyao Niu, Chengyan Liu, Yu Jia
Summary: The research reveals a new NTE mechanism in low-dimensional open framework materials, achieving almost unchanged NTE coefficients of different thicknesses through the mutual compensation of three effects.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Tobias A. Bird, Mark G. L. Wilkinson, David A. Keen, Ronald Smith, Nicholas C. Bristowe, Martin T. Dove, Anthony E. Phillips, Mark S. Senn
Summary: This study used a symmetry-motivated approach to analyze neutron pair distribution function data for investigating the soft phonon modes in negative thermal expansion material ReO3. The results revealed that the lack of flexibility in ReO3 restricts the NTE-driving phonons to a smaller region of reciprocal space, limiting the magnitude and temperature range of NTE. Additionally, it was surprising to find that local fluctuations in ReO3 respect the symmetry and order parameter direction of the initial phase transition even at elevated temperatures.
Article
Multidisciplinary Sciences
Zi-Jiang Liu, Tian Li, Xiao-Wei Sun, Cai-Rong Zhang, Zhong-Li Liu, Ting Song, Xiao-Dong Wen
Summary: Orthorhombic Ca2CO4 is a newly discovered orthocarbonate with high-pressure physical properties that are crucial for understanding the deep carbon cycle. In this study, the structure, elastic, and seismic properties of Ca2CO4-Pnma at 20-140 GPa were investigated using first-principles calculations and compared with the results of CaCO3 polymorphs. The results show that Ca2CO4-Pnma has structural parameters that are in good agreement with experimental results. It could potentially serve as a host for carbon in the Earth's mantle subduction slab, and its low wave velocity and small anisotropy may explain why it cannot be detected in seismic observations. The thermodynamic properties of Ca2CO4-Pnma at high temperature and pressure were obtained using the quasi-harmonic approximation method. This study is valuable for understanding the behavior of Ca-carbonate under lower mantle conditions.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Abduljelili Popoola, P. S. Ghosh, Maggie Kingsland, Ravi Kashikar, D. DeTellem, Yixuan Xu, S. Ma, S. Witanachchi, S. Lisenkov, I. Ponomareva
Summary: In this study, we used first-principles density functional theory based simulations to investigate the structural, mechanical, dielectric, piezoelectric, and ferroelectric properties of 29 formate perovskites. We found that these materials exhibit highly anisotropic properties. Furthermore, we proposed and computationally characterized several formate perovskites that have not been reported yet.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
A. Ektarawong
Summary: The study reveals that 2H-W(Se1-xTex)(2) tends to locally segregate into two compounds under high pressure, while its electronic band gap shrinks and undergoes a semiconductor-to-semimetal transition as pressure increases.
Article
Physics, Multidisciplinary
Yaning Sun, Lei Wang
Summary: The electronic and thermal expansion properties of Prussian blue analogue Zn3[Fe(CN)6]2 were studied using first-principles calculation. The compound was found to be an insulator with an indirect band gap. The analysis revealed the presence of negative thermal expansion behavior, primarily influenced by low-frequency acoustic phonons.
Article
Chemistry, Multidisciplinary
Stefan Burger, Karina Hemmer, David C. Mayer, Pia Vervoorts, Dominik Daisenberger, Jan K. Zareba, Gregor Kieslich
Summary: Engineering the interplay of structural degrees of freedom that couple to external stimuli such as temperature and pressure is a powerful approach for material design. In this study, a new class of perovskite-like AB(2)X(6) coordination polymers based on a [BX3] (-) ReO3-type host network ([Mn(C2N3)(3)] (-)) was reported. The spatial orientation of divalent A(2+) cations ([R3N(CH2)(n)NR3](2+)) with separated charge centers that bridge adjacent ReO3-cavities was introduced as a new geometric degree of freedom. By varying the separator length n, herringbone and head-to-tail order pattern of [R3N(CH2)(n)NR3](2+) cations were obtained, which, together with distortions of the pseudocubic [BX3] (-) network, determined the materials' stimuli-responsive behavior such as counterintuitive large negative compressibility and uniaxial negative thermal expansion.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Materials Science, Ceramics
Yiming Li, Xuanyu Meng, Qian Chen, Jiatong Zhu, Jie Xu, Michael J. Reece, Feng Gao
Summary: By combining theoretical calculations and experiments, it was found that LaSmZr2O7 exhibits good mechanical and thermal properties, with the highest hardness achieved at a Sm3+ doping rate of 50%. This material can serve as a potential option for thermal barrier coating applications.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Enda Xiao, Hao Ma, Matthew S. Bryan, Lyuwen Fu, J. Matthew Mann, Barry Winn, Douglas L. Abernathy, Raphael P. Hermann, Amey R. Khanolkar, Cody A. Dennett, David H. Hurley, Michael E. Manley, Chris A. Marianetti
Summary: Phonon lifetimes are crucial in quasiparticle theories of transport, but direct comparisons with inelastic neutron scattering results reveal the importance of accounting for the reciprocal space voxel. Accurate prediction of peak widths of the scattering function when considering the q voxel in CaF2 and ThO2 demonstrates high fidelity in phonon interactions and Green's function calculations, serving as a critical benchmark for theory. This implies that accurately predicting other material properties, as demonstrated for thermal conductivity, is feasible.
Article
Chemistry, Physical
Paolo Valentini, Ashley M. Verhoff, Maninder S. Grover, Nicholas J. Bisek
Summary: The direct molecular simulation (DMS) method is used to obtain shear viscosity data for non-reacting air and its components. Shear viscosity is estimated at several temperatures by fitting the DMS velocity profiles using the analytic solution of the Navier-Stokes equations. The simulations rely on ab initio potential energy surfaces (PESs) to describe atomic-level interactions and show good agreement with experimental data for molecular nitrogen, oxygen, and air.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Multidisciplinary Sciences
Scott D. Thiel, James P. S. Walsh
Summary: This study investigates the impact of high pressure on ZrC using density functional theory and alloy cluster expansion, revealing that high pressure can significantly reduce sub-stoichiometry and drive the system towards fully stoichiometric composition. The results demonstrate the significant role of pressure in controlling vacancies in ZrC.
ADVANCED THEORY AND SIMULATIONS
(2022)
Article
Chemistry, Physical
Jinfeng Yang, Zhaoyu Yang, Xiaonan Wang, Yuxiang Chen, Yongze Xu, Bo Zou, Yuli Yan, Huarui Sun
Summary: In this study, Zintl-phase TiNiSi-type SrMgSi and CaMgGe with low intrinsic lattice thermal conductivity were investigated for thermoelectric applications. The low thermal conductivity is attributed to the strong lattice anharmonicity and optical-acoustic phonon coupling, while the high band degeneracy leads to good electrical properties. The predicted ZT values for SrMgSi and CaMgGe were 2.83 and 3.09, respectively.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Multidisciplinary Sciences
Alex M. Ganose, Junsoo Park, Alireza Faghaninia, Rachel Woods-Robinson, Kristin A. Persson, Anubhav Jain
Summary: The authors developed a computationally efficient method for calculating carrier scattering rates of semiconductors, which shows similar accuracy to state-of-the-art methods but at a much lower computational cost. This approach enables high-throughput computational workflows for accurate screening of carrier mobilities, lifetimes, and thermoelectric power.
NATURE COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Lorenzo Monacelli, Nicola Marzari
Summary: CsSnI3 is a promising ecofriendly solution for energy harvesting technologies, but it deteriorates in the air. This study reveals the thermodynamic stability between its black perovskite polymorph and yellow 1D double-chain structure, driven by large quantum and anharmonic ionic fluctuations. The simulations show remarkable agreement with experimental data and provide insights into the ground state and heat capacity of CsSnI3.
CHEMISTRY OF MATERIALS
(2023)
Article
Engineering, Multidisciplinary
Xiao Ning, Qiao YongQiang, Shi NaiKe, Song YuZhu, Deng ShiQing, Chen Jun
Summary: The study presents a method of achieving high thermal conductivity and low thermal expansion by designing and synthesizing ScF3@Cu core-shell composites with a spatially continuous copper network structure. This approach is different from conventional mixed composites and shows high thermal conductivity and low thermal expansion properties simultaneously in the ScF3@Cu-40 core-shell composite.
SCIENCE CHINA-TECHNOLOGICAL SCIENCES
(2021)
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)