Article
Nanoscience & Nanotechnology
Ilaria Pallecchi, Daniel I. Bilc, Marcella Pani, Fabio Ricci, Sebasties Lemal, Philippe Ghosez, Daniele Marre
Summary: The preparation and thermoelectric performance of Fe2TiSn1-xSbx polycrystals were studied, and the key defects responsible for intrinsic p-type doping and the Sb substitution mechanism for n-type doping were identified through experiments and calculations.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Physics, Multidisciplinary
Abdul Ahad Khan, Muhammad Saqib, Zeshan Zada, Faiza Chahed, Muhammad Ismail, Muhammad Ishaq, Qaisar Khan, Muhammad Ismail, Muhammad Faizan
Summary: In this study, the magnetic, electronic, and thermoelectric properties of BaMn2As2 were investigated using density functional theory. The results show that BaMn2As2 exhibits metallic behavior in the antiferromagnetic phase, with n-type electrical conductivity and a large thermoelectric coefficient. This study suggests that BaMn2As2 has potential applications in spintronics and waste heat management.
Article
Physics, Multidisciplinary
Lai Hnuna, Z. Pachuau
Summary: In recent decades, lead-based perovskites have been extensively studied for their high efficiency in photovoltaics. However, due to the harmful effects of lead, finding environmentally friendly alternatives is crucial. Halide double perovskites have gained attention as they are environmentally friendly and hold potential applications in solar cells and thermoelectric devices. The energy gap, optical, and thermoelectric properties of Rb2AgIn(Cl/Br/I)(6) halide double perovskite compounds were investigated using DFT-based Wien2k and BoltzTraP2 code. These compounds exhibited direct bandgaps of 2.62 eV, 1.74 eV, and 0.56 eV at the gamma points. They were found to be p-type, with more localized states near the upper valence band. The absorption edge occurred at 2.48 eV, 1.67 eV, and 0.45 eV, and the optical bandgaps were calculated as 2.59 eV, 1.7 eV, and 0.49 eV. These halide double perovskite compounds demonstrated high alpha omega values of 20 cm(-3), 1.72 x 10(20) cm(-3), and 8.37 x 10(19) cm(-3) for Rb2AgInCl6, Rb2AgInBr6, and Rb2AgInI6 respectively. They also displayed large Seebeck coefficients and high thermoelectric efficiencies (greater than unity at room temperature).
Article
Chemistry, Physical
Katsuaki Hashikuni, Koichiro Suekuni, Hidetomo Usui, Raju Chetty, Michihiro Ohta, Toshiro Takabatake, Michitaka Ohtaki
Summary: The electronic structures of Cu2TryTi4-yS8 thiospinels were studied using a combination of thermoelectric measurements and first-principles calculations. Substituting Sc and Co for Ti reduced electron carrier concentration, leading to increased electrical resistivity and Seebeck coefficient. Co-substituted samples showed remarkably enhanced Seebeck coefficient at 673 K, resulting in higher dimensionless thermoelectric figure of merit.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Electrical & Electronic
Wang-Li Tao, Jun-Qing Lan, Cui-E Hu, Xiang-Rong Chen, Hua-Yun Geng
Summary: The research shows that applying strain on MgI2 monolayer can effectively increase the Seebeck coefficient, leading to an improvement in thermoelectric conversion efficiency to its maximum. In addition, the ZT value gradually increases with tensile strain, providing a potential pathway for achieving higher efficiency thermoelectric materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Crystallography
Xiao-Cun Liu, Ming-Yan Pan
Summary: The study investigates the crystal structure and thermoelectric properties of Sn-doped AgBiSe2, revealing that Ag1-x/2Bi1-x/2SnxSe2 compounds have low lattice thermal conductivity and potential as lead-free thermoelectric materials.
Article
Computer Science, Information Systems
Sara Kim, Nam-Hoon Kim
Summary: This study discovered colossal values of the Seebeck coefficient in Mg-poor Mg2Sn films in the temperature range 600-700 K. The films were prepared using the RF magnetron co-sputtering method and showed a structural phase transition from orthorhombic to cubic. The calculated energy band structure and density-of-state matched the experimental data.
Article
Materials Science, Composites
P. A. Carraro, A. S. Paipetis, A. Pontefisso, M. Quaresimin, L. Tzounis, M. Zappalorto
Summary: Analytical models were developed in this work to assess the in-plane electric, thermal, and thermoelectric properties of multi-directional composite laminates. The models obtained the apparent laminate Seebeck coefficients and complete coupled thermoelectric constitutive law, which were validated against Finite Element analyses and experimental data. These models are useful tools for designing composite parts capable of harvesting thermal energy and converting it into electrical energy.
COMPOSITES SCIENCE AND TECHNOLOGY
(2022)
Article
Metallurgy & Metallurgical Engineering
E. I. Shreder, A. N. Filanovich, E. D. Chernov, A. V. Lukoyanov, V. V. Marchenkov, L. A. Stashkova
Summary: The electronic structure, thermoelectric characteristics, and experimental study of Mn2MeAl Heusler alloys (Me = Ti, V, Cr) are presented. The agreement between theory and experiment in the sign of the Seebeck coefficient is shown. The obtained band spectrum pattern allows for a qualitative explanation of the temperature dependences of the electrical resistance and the permittivity dispersion.
PHYSICS OF METALS AND METALLOGRAPHY
(2023)
Article
Chemistry, Physical
Jae Won Choi, Won-Yong Lee, Yun-Ho Kim, No-Won Park, Min-Sung Kang, Gil-Sung Kim, Young-Gui Yoon, Sang-Kwon Lee
Summary: The study focuses on the intrinsic coupling of the Seebeck coefficient and electrical conductivity in thermoelectric (TE) materials. By adding a Pt top layer to a silicon wafer, a hybridized Pt/Si structure is formed to achieve strong decoupling of these two properties. The results show that the electrical resistance of the Pt/Si hybrid structure decreases significantly compared to a single-layer lightly doped Si substrate, while the Seebeck coefficient only decreases slightly. This novel decoupling method allows for the assessment of the intrinsic Seebeck coefficient of lightly doped Si wafers with high resistance.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
A. M. Adam, E. M. M. Ibrahim, Anshu Panbude, K. Jayabal, Pandiyarasan Veluswamy, A. K. Diab
Summary: Stoichiometric Pb1-xGexTe crystalline alloys were synthesized and their crystal structure and thermoelectric properties were investigated. Highly Ge-doped samples exhibited the highest thermoelectric power factor at high temperatures. A noticeable reduction in electronic thermal conductivity due to Ge doping was observed, which could lead to a considerable enhancement in the thermoelectric figure of merit.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
C. Soumya, P. P. Pradyumnan
Summary: The impact of nickel and copper substitution on the thermoelectric properties of ZnO was investigated. The doping increased the electrical conductivity and Seebeck coefficient while reducing the thermal conductivity. This led to a six-fold increase in the thermoelectric figure of merit of the material.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
K. Aishwarya, R. Navamathavan
Summary: LaxBi1-xFeO3 perovskite was synthesized via coprecipitation method. XRD, Raman, FTIR, and XPS analysis confirmed the structural formation. La substitution caused lattice changes, distorting it from R3C to Pbnm phase. The volatilization of Bi-cation from the surface resulted in oxygen vacancies, compensated by changing Fe3+ to Fe2+. The maximum electrical conductivity of BFO at 703 K was 1.61 S/m, possibly due to the volatilization of Bi3+. The minimum thermal conductivity of 1.501 W/mK was observed for 0.05LBFO at 703 K. P-type semiconducting behavior was observed from Seebeck and Hall measurements. The concentration of La impacted particle size and thermal transport, while the orthorhombic phase increased thermal conductivity. Changes in the figure of merit were observed in BFO and La doped BFO. The maximum figure of merit of 0.00023 at 703 K was obtained for BFO, which was 6 times higher than 0.1LBFO.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Md Golam Rosul, Mona Zebarjadi
Summary: We studied the thermoelectric properties of bulk MoSe2 at room temperature using first-principles calculations and relaxation time approximation. We found that the cross-plane mobility of this material is two orders of magnitude smaller than the in-plane mobility. The inclusion of van der Waals interactions had minimal effect on the Seebeck coefficient. The computed results were in close agreement with experimental values, indicating the accuracy of the calculations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Applied
I Mili, H. Latelli, T. Ghellab, Z. Charifi, H. Baaziz, F. Soyalp
Summary: The physical properties of Ca1-xYbxZn2Sb2 Zintl compounds were studied by changing the composition x, leading to more metallic behavior as x increases and semiconductor-like behavior as x decreases. CaZn2Sb2 shows large thermopower magnitude at high temperatures, while YbZn2Sb2 has a low figure of merit factor due to its compact structure and small bandgap. The narrow-gap CaZn2Sb2 shows a balance between high Seebeck coefficient and low electronic thermal conductivity, making it promising for thermoelectric applications.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B
(2021)
Article
Energy & Fuels
Yasmeen Begum, Shamim Khan, Ali H. Reshak, Amel Laref, Zoobia Amir, Ghulam Murtaza, Jiri Bila, Mohd R. Johan, Taghreed H. Al-Noor
Summary: Ternary semiconductors AB(5)C(8), including CuIn5S8, AgIn5S8, CuIn5Se8, AgIn5Se8, CuIn5Te8, and AgIn5Te8, were studied in this work. The compounds exhibited semiconductor behavior with wide absorption peaks in the visible to ultraviolet energy region, making them suitable for optical devices and photovoltaic cells. The predicted properties include relaxed crystal geometry, electronic band structure, and optoelectronic properties, showing their potential in a range of applications.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Energy & Fuels
Rehan Ullah, Ali H. Reshak, Malak Azmat Ali, Afzal Khan, Ghulam Murtaza, Murefahmana AL-Anazy, Hind Althib, Tahani H. Flemban
Summary: This study investigated the pressure-dependent elasto-mechanical, thermoelectric and thermodynamic properties of two direct band gap halide perovskites using density functional theory calculations. The results showed positive elastic constants, mechanical stability, unique thermoelectric properties, and suitability for high temperature and pressure environments. These materials have potential for applications in commercial thermoelectric device engineering and renewable energy generation.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Energy & Fuels
Mudasser Husain, Nasir Rahman, Rajwali Khan, Syed Zulfiqar, Shaukat Ali Khattak, Saima Naz Khan, Mohammad Sohail, Anwar Iqbal, Ali H. Reshak, Aurangzeb Khan
Summary: This study presents the physical properties of fluoroperovskite NaQF3 (Q = Ag, Pb, Rh, Ru) compounds using first-principle calculations. The compounds were found to be structurally stable, with elastic, anisotropic, and ductile properties. Electronic band structures revealed that NaAgF3 and NaRuF3 exhibit 100% spin polarization at the Fermi level, indicating a half-metallic behavior, while NaPbF3 shows metallic behavior. The predicted outcomes from these electronic and magnetic properties suggest potential applications in electronic and magnetic technology.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Energy & Fuels
Muhammad Arif, Ali H. Reshak, Shams U. Zaman, Mudasser Husain, Nasir Rahman, Syed Awais Ahmad, Muhammad Saqib, Sajid Khan, Muhammad M. Ramli, Aurangzeb Khan
Summary: The structural, elastic, electronic, and optical properties of Cs-based halide perovskite compounds CsHgX3 (XF and Cl) were studied using density functional theory (DFT). CsHgF3 was found to be an indirect semiconductor, while CsHgCl3 exhibited metallic nature. These materials showed high absorption and refractive index, making them suitable for optical lenses and coatings.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Chemistry, Physical
B. Merabet, Ahmed J. H. Almaliky, A. H. Reshak, Muhammad M. Ramli, J. Bila
Summary: Electronic and optical properties of (Cr, Ni)-codoped 4H silicon carbide SiC were calculated, revealing a ferromagnetic order mainly attributed to Cr impurities, enhancing the quality of absorbing electromagnetic waves. The metallic character displayed by (Ni, Cr)-codoped 4H-SiC allows its use in microwave circuits. Substituting Al for Ni in (Al, Cr) or (Al, Cr)-doped 4H-SiC may improve its magnetism and enhance microwave absorbing properties in the mm-wave band.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Ayesha Zaheer, Syedah Afsheen Zahra, Muhammad Z. Iqbal, Asif Mahmood, Salem Ayaz Khan, Syed Rizwan
Summary: Due to their high energy storage capacity, two-dimensional transition metal carbides (MXenes) have been widely studied as a promising candidate for supercapacitors. In this study, the synthesis, computational and electrochemical properties of pristine and nickel-doped niobium-carbide (Nb2C) MXenes were reported. The introduction of nickel increased the total density of states (TDOS) and showed a continuous density of states (DOS) pattern, indicating coupling between nickel and pristine MXene. The Ni-doped sample exhibited a significant capacitive performance and a high capacitance retention up to 10,000 cycles.
Article
Physics, Multidisciplinary
Abdul Ahad Khan, Zeshan Zada, Ali H. Reshak, Jehan Akbar, Muhammad Saqib, Muhammad Azhar Naeem, Muhammad Ismail, Sabeen Zada, G. Murtaza, Amel Laref, Muhammad M. Ramli
Summary: Our study presents a first principles investigation of the structural, electronic, and magnetic properties of ThCo2X2 (X = Si, Ge) compound. By using different potential methods, we optimize the stable ferromagnetic phase and find that ThCo2Ge2 compound exhibits stronger ferromagnetism compared to ThCo2Si2 compound.
CHINESE JOURNAL OF PHYSICS
(2022)
Article
Physics, Multidisciplinary
Abdul Ahad Khan, Ali H. Reshak, Zeshan Zada, Muhammad Saqib, Zeesham Abbas, Muhammad Ismail, Sabeen Zada, G. Murtaza, Shahid Ali, Amel Laref
Summary: This study examined the various properties of CaZn2Ge2 compound from Zintl family using density functional theory (DFT), and found that it possesses stable ferromagnetic and metallic characteristics, as well as a hybrid ionic and covalent bonding nature. Due to its unique properties, this material shows promise for spintronics devices, magnetic applications, and waste heat management.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Chemistry, Physical
Asma Hassan, Muhammad Ismail, Ali H. Reshak, Zeshan Zada, Abdul Ahad Khan, Khadija Siraj, M. Fazal Ur Rehman, Muhammad Arif, Khadija Sira, Shafqat Zada, G. Murtaza, Muhammad M. Ramli
Summary: In this paper, a comparative study was conducted on the structural, electronic, and spectroscopic properties of three heterocyclic polymers: polypyrrole, polythiophene, and polyfuran. The effects of heteroatoms (O, N, S) on the properties of these polymers were investigated using quantum chemical calculations. The calculated results showed excellent agreement with experimental data, and the predicted order of attraction among the polymers was polythiophene > polyfuran > polypyrrole based on the optimized geometric parameters and spectroscopic studies.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Engineering, Electrical & Electronic
A. H. Reshak
Summary: The electronic transport properties and thermoelectric properties of GaAs1-xBix alloys were investigated. It was found that the energy gap decreases and the effective mass of carriers increases with increasing Bi concentration. GaAs0.75Bi0.25 exhibits high carrier concentration and electronic conductivity, while GaAs has the highest Seebeck coefficient. GaBi shows the lowest values for most transport properties. GaAs1-xBix alloys have potential applications in thermoelectric materials.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Physics, Multidisciplinary
Fazal Ur Rehman, Manzar Zahra, Ali H. Reshak, Iqra Qayyum, Aoun Raza, Zeshan Zada, Shafqat Zada, Muhammad M. Ramli
Summary: Organic solar cells (OSCs) are gaining attention in the field of photovoltaics due to their flexibility and environmental-friendliness. However, their energy conversion efficiency is lower than that of conventional solar cells, so improving their effectiveness is crucial. Researchers have developed ZnO-integrated PVA nanocomposite films to enhance the performance efficiency of OSCs.
EUROPEAN PHYSICAL JOURNAL PLUS
(2022)
Article
Physics, Condensed Matter
Houssam Eddine Hailouf, L. Gacem, A. Gueddim, Ali H. Reshak, K. O. Obodo, B. Bouhafs
Summary: Recent experiments have shown that Na2ZnP2O7 host lattice doped with transition metal ions has potential as luminescent materials. A detailed study using ab-initio DFT-based calculations reveals the effects of Fe dopants on the properties of the host lattice. The electronic band structure, density of states, and dielectric functions of the pristine and doped crystal structure show changes induced by the Fe dopant ion.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Materials Science, Multidisciplinary
Zeshan Zada, Junaid Khan, Abdul Ahad Khan, Ali H. Reshak, Dania Ali, Fazal Ur Rehman, Inayat Urrahman, Muhammad Saqib, Muhammad Irfan, Muhammad M. Ramli
Summary: In this study, the detailed properties of the rare-Earth based XMn2Si2 (X=Dy, Er) compounds were investigated using the FP-LAPW method with GGA+U in the ferromagnetic phase. The results show that the ferromagnetic phase is the most suitable for these compounds, as supported by previous experimental findings. The compounds exhibit metallic behavior with hybridization between the Dy/Er-f and Mn-d states in the valence band and the Si-p state in the conduction band. The rare-Earth based DyMn2Si2 compound shows stronger ferromagnetic behavior patterns compared to ErMn2Si2. Additionally, ErMn2Si2 demonstrates high ZT values in the high-temperature region, making it a potential contender for high-temperature applications in waste heat management.
ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY
(2023)
Article
Physics, Multidisciplinary
Z. Zada, A. A. Khan, R. Zada, A. H. Reshak, G. Murtaza, M. Saqib, M. M. Ramli, J. Bila
Summary: Detailed cationic-ligand variation of LmAl(2)Ge(2) compounds has been studied using the full potential augmented plane wave (FP-APW) method within density functional theory (DFT). The theoretical calculations provide reliable results that are consistent with experimental data. The study shows that the ferromagnetic phase is more stable and exhibits desirable magnetic properties. Band structure and density of state (DOS) of LmAl(2)Ge(2) confirm their metallic character and strong hybridization between (Ca, Y, La) d and Ce f states with (Al, Ge) p states. The analysis of magnetic properties reveals weaker ferromagnetic character in CaAl2Ge2, YAl2Ge2, and LaAl2Ge2 compounds compared to CeAl2Ge2 compound.
INDIAN JOURNAL OF PHYSICS
(2022)
Article
Physics, Multidisciplinary
D. M. Hoat, Shirin Amirian, Hamidreza Alborznia, Amel Laref, A. H. Reshak, Mosayeb Naseri
Summary: A new two-dimensional carbon allotrope called Tetrahexcarbon (TH-carbon) has been theoretically proposed, which is a semiconductor monolayer with a direct band gap in the visible region. Computational investigations on the effects of biaxial strains on 2D TH-carbon's electrical and optical properties show promising potential for this material in new electronic technologies. The obtained strain sensitivity indicates the significant influence of external strains on the electronic and optical properties of 2D TH-carbon.
INDIAN JOURNAL OF PHYSICS
(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)
