Challenging the ideal strength limit in single-crystalline gold nanoflakes through phase engineering by Tong Zhang, Yuanbiao Tong, Chenxinyu Pan, Jun Pei, Xiaomeng Wang, Tao Liu, Binglun Yin, Pan Wang, Yang Gao, Limin Tong, Wei Yang

“…The maximum strength is reached in HCP nanoflakes thinner than 10 nm. First-principles and molecular dynamics (MD) calculations demonstrate that the mechanical properties arise from the unconventional HCP structure as well as the strong surface effect. …”
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Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations by Hsuan-Chung Wu, Yu-Siang Lin, Syuan-Wei Lin

“…We have systematically studied the photocatalytic mechanisms of nitrogen doping in anatase TiO2 using first-principles calculations based on density functional theory, employing Hubbard U (8.47 eV) on-site correction. …”
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TOMO AKVINIEČIO ŽMOGAUS LAISVĖS TEORIJOS TYRIMAI XX AMŽIUJE (I STRAIPSNIS) by Lina Šulcienė

“…The studies of this type put in question traditional Neothomist view maintaining that Aquinas' ethics is theory of natural law which it the basis of the free human actions, so that man's practical decision is deducible from the first principles of natural law. The second line of investigation, introduced in this article, discusses Aquinas' general theory of freedom and free human activity. …”
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Nonequilibrium transport and the fluctuation theorem in the thermodynamic behaviors of nonlinear photonic systems by Yang Liu, Jincheng Lu, Zhongfei Xiong, Fan O. Wu, Demetrios Christodoulides, Yuntian Chen, Jian-Hua Jiang

“…Our findings closely align with numerical simulations based on first-principles nonlinear wave equations. In this paper, we seek to deepen the understanding of irreversible nonequilibrium processes and statistical fluctuations in nonlinear many-body photonic systems which will enhance our grasp of collective phenomena of photons and foster a fruitful intersection between optics and statistical physics.…”
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Structural, Elastic, and Electronic Properties of Antiperovskite Chromium-Based Carbides ACCr3 (A = Al and Ga) by D. F. Shao, W. J. Lu, S. Lin, P. Tong, Y. P. Sun

“…We theoretically investigated antiperovskite chromium-based carbides ACCr3 through the first-principles calculation based on density functional theory (DFT). …”
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Machine learning-assisted design of Ti–V–Nb–Mo refractory high-entropy alloys with higher ductility and specific yield strength by Yan Li, Junjie Gong, Shilong Liang, Wei Wu, Yongxin Wang, Zheng Chen

“…A dataset of the alloys' performance parameters was established by applying first-principles and molecular dynamics calculations. The combination of the aforementioned dataset with the solid solution strengthening (SSH) model and the D (γs/γusf) parameter enabled the construction of a highly accurate strength-ductility prediction model for the alloys through the use of an XGBoost algorithm. …”
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Modeling and simulation of seasonal performance of silica-polymethylpentene for diurnal radiative cooling under direct sunlight by G. N. Nwaji, C. R. Oraka, H. O. Okoro, A. C. Okoronkwo, N. V. Ogueke, E. E. Anyanwu

“…A 2D mathematical model of a diurnal radiative cooler was developed from first principles based on thermal energy balance and was parameterized using the climatic data of Owerri, Nigeria, to evaluate the thermal performance of the cooler during the late Harmattan (January), early rainy (April), late rainy (September), and early Harmattan (November) seasons in the study location. …”
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Realized stable BP-N at ambient pressure by phosphorus doping by Guo Chen, Chengfeng Zhang, Yuanqin Zhu, Bingqing Cao, Jie Zhang, Xianlong Wang

“…Here, on the basis of first-principles simulations, we find that P-atom doping can effectively reduce the synthesis pressure of BP-N and maintain its stability at 0 GPa. …”
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Electronic Structure and Optical Properties of GaAs Doped with Rare-Earth Elements (Sc, Y, La, Ce, and Pr) by Yongrong Deng, Chunhong Zhang, Xinmao Qin, Wanjun Yan

“…Herein, the electronic structure and optical properties of GaAs doped with rare-earth elements (Sc, Y, La, Ce, and Pr) were evaluated using the first-principles method. Results showed that the lattice constants and cell volume of GaAs increased after doping. …”
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Danger Is a Signal, Not a State: Bigaagarri—An Indigenous Protocol for Dancing Around Threats to Wellbeing by Phillip Orcher, Victoria J. Palmer, Tyson Yunkaporta

“…The paper connects the first principles of this protocol to literature, then, using code-switching between academic and informal settler and Indigenous voices, it introduces personal lived experience narratives that include utilisation of the participatory and immersive protocol seen in the graphical abstract image to mitigate suicidal ideation. …”
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Quantum order by disorder is a key to understanding the magnetic phases of BaCo2(AsO4)2 by Sangyun Lee, Shengzhi Zhang, S. M. Thomas, L. Pressley, C. A. Bridges, Eun Sang Choi, Vivien S. Zapf, Stephen M. Winter, Minseong Lee

“…This model, supported by combined first principles calculations and theoretical modeling, quantitatively reproduces our experimental data. …”
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Pressure Prediction of Electronic, Anisotropic Elastic, Optical, and Thermal Properties of Quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) by Liang Sun, Yimin Gao, Yangzhen Liu, Guoliang Wang, Yiran Wang, Wenyan Zhai, Wen Wang

“…The electronic, mechanical, anisotropic elastic, optical, and thermal properties of quaternary (M2/3Ti1/3)3AlC2 (M = Cr, Mo, and Ti) under different pressure are systematically investigated by first-principles calculations. The bonding characteristics of these compounds are the mixture of metallic and covalent bonds. …”
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Calculation and Analysis of the Structure and Viscosity of B2O3-Regulated CaO-Al2O3-Based Mold Fluxes by Lifeng Chen, Kun Liu, Peng Han, Bin Yang, Lianghua Feng

“…The thermodynamic properties were studied based on the first principles of quantum mechanics. The results show that the formation of stable structures of B-O and O-B-O in the mold fluxes was beneficial to reduce the probability of structural interconnection, degree of polymerization, and viscosity of the molten slag. …”
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Energetically Consistent Eddy‐Diffusivity Mass‐Flux Convective Schemes: 1. Theory and Models by M. Perrot, F. Lemarié, T. Dubos

“…Abstract This paper presents a self‐contained derivation, from first principles, of a convective vertical mixing scheme based on the Eddy‐Diffusivity Mass‐Flux (EDMF) approach. …”
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Phase stability, microstructure and thermodynamic properties of NbMoZrTiV lightweight high-entropy refractory alloy by Wenjie Chen, Xinmei Li

“…In this paper, the effects of pressure and temperature on the stability and thermodynamic properties of the NbMoZrTiV LRHEA phase have been investigated using first-principles calculations of density functional theory calculations. …”
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Design and fabrication of {111}-textured nanotwinned silver coating for enhancing surface wear resistance of depleted uranium by Kunming Yang, Xiaobo Wang, Shengfa Zhu, Yawen Zhao, Qingdong Xu, Yiyun Wei, Chao Lu, Zhiyuan Wen, Tongxiang Fan, Mingyu Gong, Anyi Yin, Wenhua Luo

“…Deposited nanotwinned (NT) silver (Ag), which is relatively “soft” in-plane and “hard” out-of-plane with respect to surface, may serve as wear-resistant coating. In this work, first-principles density functional theory (DFT) calculations were performed to reveal the energetics of possible Ag/α-U interfaces. …”
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Effect of microstructure and neutron irradiation defects on deuterium retention in SiC by Alex Leide, Weicheng Zhong, Isabel Fernandez-Victorio, Isabel Fernandez-Victorio, Duc Nguyen-Manh, Duc Nguyen-Manh, Takaaki Koyanagi

“…Low energy ion implantation caused a high deuterium release temperature, highlighting the sensitivity of deuterium release behaviour to radiation defect characteristics. First principles calculations have been conducted to identify energetically favourable trapping sites in SiC at the HABcVSi and HTSiVC complexes, and migration barriers between interstitial sites. …”
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Unveiling the charge density wave mechanism in vanadium-based Bi-layered kagome metals by Yi-Chen Yang, Soohyun Cho, Tong-Rui Li, Xiang-Qi Liu, Zheng-Tai Liu, Zhi-Cheng Jiang, Jian-Yang Ding, Wei Xia, Zi-Cheng Tao, Jia-Yu Liu, Wen-Chuan Jing, Yu Huang, Yu-Ming Shi, Soonsang Huh, Takeshi Kondo, Zhe Sun, Ji-Shan Liu, Mao Ye, Yi-Lin Wang, Yan-Feng Guo, Da-Wei Shen

“…Here, employing micro-focusing angle-resolved photoemission spectroscopy (μ-ARPES) and first-principles calculations, we systematically studied the unique CDW order in vanadium-based bi-layered kagome metals by comparing ScV6Sn6 with its isostructural counterpart YV6Sn6, which lacks a CDW ground state. …”
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Short and long-range magnetic ordering and emergent topological transition in (Mn1−xNix)2P2S6 by Nasaru Khan, Deepu Kumar, Shantanu Semwal, Yuliia Shemerliuk, Bernd Büchner, Koushik Pal, Saicharan Aswartham, Pradeep Kumar

“…Here, we present an in-depth temperature dependent analysis for the bulk single crystals of two-dimensional (Mn1−xNix)2P2S6 with x = 1, 0.7, 0.3, 0 using the Raman spectroscopy supported by first-principles calculations of the phonon frequencies. …”
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Kinetic origin of hysteresis and the strongly enhanced reversible barocaloric effect by regulating the atomic coordination environment by Zi-Bing Yu, Hou-Bo Zhou, Feng-Xia Hu, Jian-Tao Wang, Fei-Ran Shen, Lun-Hua He, Zheng-Ying Tian, Yi-Hong Gao, Bing-Jie Wang, Yuan Lin, Yue Kan, Jing Wang, Yun-Zhong Chen, Ji-Rong Sun, Tong-Yun Zhao, Bao-Gen Shen

“…Here, we report a study of the kinetic origin of hysteresis and the enhanced barocaloric effect (BCE) in MnCoGe-based alloys with ~2% nonmagnetic In atoms. First-principles calculations demonstrate that substituting In atoms at Ge sites rather than Co sites results in a lower energy barrier, indicating a narrower hysteresis for the former. …”
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