材料科学
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Electronic structure and optical effects of Ga interstitials in KDP crystals: A DFT investigation
作者Fang Xie; Haixiu Gan; Wei Hong; Yu Ren; Ning Meng; Tingyu Liu
作者单位College of Science, University of Shanghai for Science and Technology, 516 Jungong Road, Shanghai 200093, China; Sino-British College, University of Shanghai for Science and Technology, 516 Jungong Road, Shanghai 200093, China; Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, CAEP, Mianyang 621900, China
Tuning the (α + β)-Ti/TiB interface via matrix doping: A first-principles perspective
作者Xiyang Chen; Lixia Zhang; Hongmei Zhang; Xingwang Cheng; Zezhou Li; Xiaonan Mu; Jing Fang
作者单位School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; National Key Laboratory of Science and Technology on Materials under Shock and Impact, Beijing 100081, China; Tangshan Key Laboratory of High-Performance Metals and Ceramics, Tangshan Research Institute BIT, Tangshan 063000, China; Materials Intelligent Innovation laboratory, Beijing Institute of Technology, Zhuhai, Guangdong 519088, China
Mitigating systematic bias in polymer Tg prediction via role-decoupled graph readout
作者Wanyi Chen; Zhanjie Liu; YiXuan Huo; Jun Liu; Lina Zhao; Lihong Cui
作者单位College of Mathematics and Physics, Beijing University of Chemical Technology, 15 BeiSanhuan East Road, Beijing, 100029, China; State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 15 BeiSanhuan East Road, Beijing, 100029, China
In pursuit of the true ground state of LiNiO2: A DFT+DMFT perspective on phase stability and spectroscopic fingerprints
作者A. Geondzhian; D.A. Aksyonov
作者单位Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Bolshoy Boulevard, 30, bld. 1, Moscow, 121205, Russia
Quadripartite decoupling of aluminum's heat capacity: synergistic phonon-thermal expansion-electronic-anharmonic mechanisms and ultra-high-fidelity reconstruction of thermodynamic functions (298.15–933.45 K)
作者Yuncheng Yan; Yongzhong Zhan
作者单位Guangxi Key Laboratory of Green Manufacturing for Ecological Aluminum Industry, Baise University, Baise 533000, China
GEWUM: General exploration workflow for the utopia of materials: A unified platform for automated structure generation, selection, and validation
作者Jiexi Song; Aixian She; Changpeng Song; Diwei Shi; Fengyuan Xuan; Chongde Cao
作者单位Suzhou Laboratory, Suzhou 215123, China; Research and Development Institute of Northwestern Polytechnical University in Shenzhen, Shenzhen 518057, China; School of Naval Architecture and Maritime, Zhejiang Ocean University, Zhoushan 316022, China; School of Physical Science and Technology, Northwestern Polytechnical University, Xian 710072, China
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