Site occupancy of transition elements in C15 NbCr2 laves phase: A first-principles study by Long Q., Wang J., Du Y., Nie X., Jin Z.

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First-Principles Calculations to Investigate the Third-Order Elastic Constants and Mechanical Properties of Mg, Be, Ti, Zn, Zr, and Cd by Xiaoqing Yang, Zhenya Meng, Hailin Cao

“…The method of homogeneous deformation combined with first-principles total-energy calculations is employed. …”
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Influence of Secondary Phases in Kesterite-Cu2ZnSnS4 Absorber Material Based on the First Principles Calculation by Wujisiguleng Bao, Masaya Ichimura

“…The influence of secondary phases of ZnS and Cu2SnS3 (CTS) in Cu2ZnSnS4 (CZTS) absorber material has been studied by calculating the band offsets at the CTS/CZTS/ZnS multilayer heterojunction interfaces on the basis of the first principles band structure calculation. The ZnS/CZTS heterointerface is of type I and since ZnS has a larger band gap than that of CZTS, the ZnS phase in CZTS is predicted to be resistive barriers for carriers. …”
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First-Principles Calculation and Analysis of the Magnetic and Mechanical Properties of Mo₂C with Vacancy Defects and Substitutional Doping by Xiaoliang Qing, Jing Guo, Xiaoxiao Liu, Qian Zhang, Tammam Kaid, Nathan Outterside, Cong Tang, Li Wang, Qingxiang Yang, Xuejun Ren

“…In this study, the first-principles method is adapted to establish key data for β-Mo₂C with various point defects. …”
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Structural, Electronic, Mechanical and Optical Properties of RhZrZ (Z = As, Sb) Half-Heusler Compounds: First-Principles Calculations by Adem Beriso Bejo, Megersa Wodajo Shura, Mesfin Asfaw Afrassa, Kumneger Tadele, Fekadu Tolessa Marem, Kunsa Haho Habura

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Electronic and optical properties of group V one-dimensional materials with a square columnar structure: A first-principles investigation by Pinbo Huang, Zhiang Liu, Ping Huang, Yi Luo

“…Phonon dispersion calculations reveal their dynamic stability, while first-principles calculations show versatilities in their electronic and optical properties influenced by spin–orbit coupling. …”
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First-principles calculations for the effect of irradiation-induced point defects on the hydrogen dissolution and diffusion in γ-Al2O3 by Xin-Dong Pan, Xiao-Chun Li, Jing Wang, Rongmei Yu, Chunying Pu, Hai-Shan Zhou, Guang-Nan Luo

“…This study focuses on the influence of irradiation-induced point defects on the dissolution and diffusion of H in γ-Al2O3 using first-principles theory. Our results show that the irradiation-induced point defect exhibit a strong ability to capture dissolved H atoms, leading to higher hydrogen retention. …”
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Renormalized Phonon Microstructures at High Temperatures from First-Principles Calculations: Methodologies and Applications in Studying Strong Anharmonic Vibrations of Solids by Tian Lan, Zhaoyan Zhu

“…The review aims to introduce some recent developements of computational methodologies that are able to efficiently model the strong phonon anharmonicity based on quantum perturbation theory of many-body interactions and first-principles molecular dynamics simulations. The effective potential energy surface of renormalized phonons and structures of the phonon-phonon interaction channels can be derived from these interdependent methods, which provide both macroscopic and microscopic perspectives in analyzing the strong anharmonic phenomena while the traditional harmonic models fail dramatically. …”
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A first principles study of convection cells to shear flow instability in 2D Yukawa liquids driven by Reynolds stress by Pawandeep Kaur, Rajaraman Ganesh

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Study on the Adsorption Characteristics of Mo-Doped Graphene on the Decomposition Products of SF6 Substitute Gas Based on First-Principle Calculations by Can Ding, Xing Hu, Lu Feng

“…., as new environmental-friendly alternative gases decompose under partial discharge and produce a series of products such as CO, CF4, C2F6, C3F8, CF3CN, C2F5CN, and COF2. Based on the first-principles calculation method of density functional theory (DFT), the adsorption characteristics of intrinsic state graphene and Mo-doped graphene adsorbing SF6 and its substitute gas decomposition products are calculated and analyzed. …”
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Effects of NiAl on precipitation behavior and mechanical properties of M2C strengthened secondary hardening steel by Yangxin Wang, Aijun Li, Tong wang, Junjie Sheng, Xin Cao, Chundong Hu, Han Dong

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An approach to determine enthalpies of formation for ternary compounds by Du Y., Wang J., Ouyang Y.F., Zhang L.J., Yuan Z.H., Liu S.H., Nash P.

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First-principles based data-driven strain engineering for ferroelectrics via active machine learning: A nonlinear piezoelectric constitutive equation by Susumu MINAMI, Yasuaki MARUYAMA, Yoshimasa ABE, Tomohiro NAKAYAMA, Takahiro SHIMADA

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Temperature-Dependent Generalized Planar Fault Energy and Twinnability of Mg Microalloyed with Er, Ho, Dy, Tb, and Gd: First-Principles Study by Lili Liu, Yelu He, Dingxing Liu, Xiaozhi Wu, Rui Wang

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Microscopic and Spectroscopic Investigation of (AlxGa1–X)2O3 Films: Unraveling the Impact of Growth Orientation and Aluminum Content by Jith Sarker, Prachi Garg, Abrar Rauf, Ahsiur Rahman Nirjhar, Hsien‐Lien Huang, Menglin Zhu, A. F. M. Anhar Uddin Bhuiyan, Lingyu Meng, Hongping Zhao, Jinwoo Hwang, Eric Osei‐Agyemang, Saquib Ahmed, Baishakhi Mazumder

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First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications by Sonia Chahar, Krishna Kumar Mishra, Rajnish Sharma

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First-principles investigation of local atomic environment and its impact on properties in non-equiatomic CoCrFeNi high-entropy alloys by Qingxu Tian, Fuhui Chen, Peter K. Liaw, Yang Tong, Shuying Chen, Fanchao Meng

“…Employing first-principles calculations, the local atomic environment (LAE), including local lattice distortion (LLD), charge transfer effect (CTE), and short-range order (SRO), was investigated in 105 sets of non-equiatomic CoCrFeNi high-entropy alloys (HEAs). …”
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First-principles study on structural, elasto-mechanical, electronic, thermodynamic and hydrogen storage properties of XGeH3 (X=K, Rb) hydrides by Muhammad Salman Kiani, Abu Bakar, Erum Rehman

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Unraveling the adsorption and diffusion behavior of H and O atoms at Zr(0001) surface doped with a Nb/Sn atom: A first-principles study by Rongjian Pan, Aitao Tang, Jiantao Qin, Qingqing Wang, Lu Wu

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Low thermal expansion in conjunction with improved mechanical properties achieved in Mg-Gd solid solutions by Cuihong Wang, Zhihua Dong, Bin Jiang, Lei Wang, Zhiying Zheng, Ang Zhang, Jiangfeng Song, Dingfei Zhang, Levente Vitos

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