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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First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites by Poorva Nayak, Dinesh C. Gupta

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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 investigation of half-metallic CaTGe2O6 (T = Mn, Fe, Co) clinopyroxenes: Potential for spintronics and optoelectronics applications by Tasmi Akter, Jahirul Islam, Kamal Hossain, Rabeya Akter Rabu

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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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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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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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Efficient exploration of electronic and dielectric properties using advanced first-principles analysis grounded in modern theory of polarization: Application to PbTiO3 by Aimad Belboukhari, Souad Ait Saghir, Abderrahim Bakak, Said El-Jallal, Khaled Ait Bentaleb, My Abdelaziz Koumina, Daoud Mezzane, Yaovi Gagou

“…One of the most appealing, accurate and efficient approach is first principle simulations based on modern theory of polarization. …”
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Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study by Adem Beriso Bejo, Megersa Wodajo Shura, Kumneger Tadele, Mesfin Asfaw Afrassa, Fekadu Tolessa Maremi

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Vacancy modulation dramatically enhances the thermoelectric performance of InTe single crystal by Jianghe Feng, Peijian Lin, Binbin Jiang, Jianmin Yang, Mingyuan Hu, Abid Ahmad, Lin Xie, Jiaqing He

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Density functional theory study of Mg–Ho intermetallic phases by Yang Yuting, He Mengqin, Luo Yi, Gu Yuhang, Ding Yunfei

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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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First-principles investigation of adhesion strength and interfacial bonding in Mg/X (X = Ti, Zr, Hf, V, Nd, Cr, Mo, Mn, and Fe) interface by Longke Bao, Zhifu Yao, Yuhui Zhang, Cuiping Wang, Kaihong Zheng, Rongpei Shi, Xingjun Liu, Fusheng Pan

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First Principle Study of Structural, Electronic, Optical, and Thermodynamic Properties of Scandium-Doped Zirconia Zr1−xScxO2,x=0.125 by Lemessa Asefa Eressa, Zeleke Deressa Gerbi

“…The effect of scandium doping on the structural, electronic, optical, and thermodynamic properties of scandium-doped zirconia (Zr0.875Sc0.125 O1.9375) was investigated by first-principles calculations. The results of electronic property calculation show that the incorporation of scandium (Sc3+) in ZrO2 has reduced its bandgap due to the formation of scandium 3d states in the conduction band. …”
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