First-Principles Study of the Structural Stability and Electronic and Elastic Properties of Helium in α-Zirconium by Jian Zheng, Huijun Zhang, Xiaosong Zhou, Jianhua Liang, Liusi Sheng, Shuming Peng

“…First-principles calculations within density functional theory have been performed to investigate the behaviors of helium in α-zirconium. …”
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Diffusion Behaviors of Hydrogen Isotopes in Incoloy 800H: A First-Principles Study by Hongyu Chen, Hong Li, Chuan Li, Jianzhu Cao, Chao Fang

“…The diffusion activation energies of hydrogen (H), deuterium (D), and tritium (T) in Incoloy 800H are investigated by first-principles calculations with the same approximate value of Q=0.757 eV; the diffusion coefficient frequency factors are also obtained with values of D0=1.56×10-6, 1.10×10-6, and 8.99×10-7 (m2/s) for H, D, and T, respectively. …”
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Energetics and phase diagrams of Fe-Cr and Co-Cr systems from first principles by Vreštzál J., Houserová J., Šob M.

Subjects: “…first principles calculations…”
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Adsorption Behaviors of Cobalt on the Graphite and SiC Surface: A First-Principles Study by Wenyi Wang, Chuan Li, Jianzhu Cao, Chao Fang

“…In this article, the adsorption behaviors of activation product Cobalt (Co) on graphite and SiC surface have been studied with the first-principle calculation, including the adsorption energy, charge density difference, density of states, and adsorption ratios. …”
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First-Principles Calculations on Atomic and Electronic Properties of Ge/4H-SiC Heterojunction by Bei Xu, Changjun Zhu, Xiaomin He, Yuan Zang, Shenghuang Lin, Lianbi Li, Song Feng, Qianqian Lei

“…First-principles calculation is employed to investigate atomic and electronic properties of Ge/SiC heterojunction with different Ge orientations. …”
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First‐Principles Study of Twin Boundaries and Stacking Faults in β‐Ga2O3 by Mengen Wang, Sai Mu, James S. Speck, Chris G. Van de Walle

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Simulating the Helicase Enzymatic Action on ds-DNA: A First-Principles Molecular Dynamics Study by Angel Ivan Rodriguez-Leon, Cristian Ordóñez, Ruben Santamaria

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First principle investigation of Cr doping effect on the stability of NiFe2O4 by Tianhao Rui, Yulin Lan, Congyi Li, Haibin Zhang, Xiaojing Liu

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Building up accurate atomistic models of biofunctionalized magnetite nanoparticles from first-principles calculations by Paulo Siani, Enrico Bianchetti, Cristiana Di Valentin

“…In this work, we integrate first-principles calculations with mainstream force fields to construct and simulate atomistic models of pristine and biofunctionalized magnetite nanoparticles with quantum mechanical accuracy. …”
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Nonlinear Elasticity of Borocarbide Superconductor YNi2B2C: A First-Principles Study by Lili Liu, Cai Chen, Dingxing Liu, Zhengquan Hu, Gang Xu, Rui Wang

“…First-principles calculations combined with homogeneous deformation methods are used to investigate the second- and third-order elastic constants of YNi2B2C with tetragonal structure. …”
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The role of CO on initial oxidation behavior of α-U(001) surface: A first principles study by Longxian Li, Min Zhu, Yan Li, Yanru Ren, Longfei Pu, Chengxuan Peng

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Assessment of Functionals for First-Principle Studies of the Structural and Electronic Properties of δ-Bi2O3 by D. H. Galván, R. Núñez-González, R. Rangel, P. Alemany, A. Posada-Amarillas

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First-Principles Calculations of the Structure Stability and Mechanical Properties of LiFeAs and NaFeAs under Pressure by Zhengquan Hu, Weiwei Xu, Cai Chen, Yufeng Wen, Lili Liu

“…The lattice parameters and elastic constants of the tetragonal LiFeAs and NaFeAs under different pressures have been investigated by using the first-principles calculations. It is found that their lattice parameters at 0 GPa are in agreement with the available experimental data. …”
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Prediction of thermal conductivity in CALF-20 with first-principles accuracy via machine learning interatomic potentials by Soham Mandal, Prabal K. Maiti

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New Cr-Ni-Base Alloy for High-Temperature Applications Designed on the Basis of First Principles Calculations by V. I. Razumovskiy, D. Scheiber, I. M. Razumovskii, V. N. Butrim, A. S. Trushnikova, S. B. Varlamova, A. G. Beresnev

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The Milesian School: the Relationship between Religion and Philosophy by Mykolas Degutis

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First-Principles Study on Stability and Magnetism of NimAln (m=1–3, n=1–9) Clusters by Xiao Zhang, Bao-Xing Li, Zhi-wei Ma, Jiao-jiao Gu

“…The investigation on the structures, stabilities, and magnetism of NimAln (m=1–3, n=1–9) clusters has been made by using first principles. We found some new ground-state structures which had not been found before. …”
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Improved Reflectarray Phase-Only Synthesis Using the Generalized Intersection Approach with Dielectric Frame and First Principle of Equivalence by Daniel R. Prado, Manuel Arrebola, Marcos R. Pino, Fernando Las-Heras

“…It is formulated with the First Principle of Equivalence and takes into account a dielectric frame which is usually present to screw the reflectarray breadboard to the supporting structure. …”
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First-Principles Simulation of the Interaction Between DNA Nucleotides and One-Dimensional Carbon Chain in Electrical Based Sequencing by Zeina Salman, Jin-Woo Kim, Steve Tung

“…Collectively, the first-principles simulation results suggest the integration of a one-dimensional carbon chain with supporting nanofluidic designs can provide a viable approach towards the development of a compact, robust, and high-resolution DNA sequencing system.…”
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First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds by S. K. Yadav, S. Dahal, R. Khadka, B. Guragain, P. Pokharel, P. Oli, D. Adhikari

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