Results 11 to 20 of about 17,777 (118)
Dianci bileiqi, 2021 与理论计算相结合的材料设计是现代材料科学发展的一个重要方向。基于密度泛函理论的第一性原理,在ZnO非线性电阻的设计与研究领域的应用以及最新研究进展进行了梳理。共分5个方面:1)第一性原计算的背景; 2) ZnO晶体及其表面的电子结构; 3) ZnO晶体本征缺陷及掺杂的电子结构; 4)双晶ZnO晶体界面的电子结构; 5) Bi偏析ZnO晶体界面的电子结构,即双肖特基势垒(n-p-n)。随着相关理论和计算方法的发展,以及计算机性能的不断提高,对ZnO非线性电阻的基本电子特性可以通过计算直接获得 ...
汤霖 +4 more
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Zhongguo shiyan zhenduanxue, 2023 在我国，原发性肝癌(primary liver cancer, PLC)的发病率及死亡率逐年提升，分别排第五位及第二位，是我国致死率极高的癌症之一[1-2]。肝细胞性肝癌(hepatocellular carcinoma, HCC)是原发性肝癌中的一种，约占其病理类型的80%～90%。患者预后差，5年内生存率不足20%[3-4]。外泌体是一种直径约40～100 nm的小囊泡，其内容物包括丰富蛋白质及各类RNA,可由肿瘤细胞分泌[5]。
孙志强 +4 more
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International Journal of Applied Linguistics, EarlyView.ABSTRACT This study conducted linguistic analyses of the written corrective feedback (WCF) for Chinese as a second language (CSL) provided by chat generative pre‐trained transformer (ChatGPT) and human teachers (including preservice teachers and senior teachers).
Ling Zhang +2 more
wiley +1 more source
Atomically Thin Sn:GaN‐GaN Homojunction for High‐Sensitivity β‐Ray Detection
Rare Metals, Volume 45, Issue 6, June 2026.ABSTRACT Gallium nitride (GaN), a third‐generation wide‐bandgap semiconductor renowned for its superior radiation tolerance, holds promise for advanced β‐ray detection. Herein, a scalable liquid metal‐assisted in situ synthesis method is presented to fabricate Sn‐doped GaN homojunctions via gallium oxide printing followed by ammonolysis, enabling ...
Weiqing Liu +8 more
wiley +1 more source
Zhejiang Daxue xuebao. Lixue ban, 2018 采用第一性原理研究了 Li过量情况下Cr掺杂LiZnAs体系(Li1.1(Zn1-xCrx)As) (x= 0.1)的稳定构型、磁性来源以及电子结构.首先，通过比较不同构型下Cr掺杂LiZnAs稀磁半导体体系得到稳定构型的能量，发现一定的Li过量、Cr掺杂浓度下，当掺杂的Cr原子之间的初始距离一定时，过剩的Li空位之间的距离对其构型稳定性有较大影响；其次，分析了 Cr掺杂LiZnAs的磁性来源，发现其磁性主要来源于Cr原子的3d轨道；最后，研究了 Cr掺杂LiZnAs体系的电子结构 ...
ZHANGYunli(张云丽) +5 more
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Rare Metals, Volume 45, Issue 6, June 2026.ABSTRACT Achieving a simultaneous enhancement in both tribological and mechanical properties of self‐lubricating composites has long been a challenge. In this study, we designed the composition based on first‐principles calculation and fabricated a copper‐based self‐lubricating composite with excellent tribological and mechanical properties via spark ...
Zhongbo Wang +4 more
wiley +1 more source
Rare Metals, Volume 45, Issue 4, April 2026.ABSTRACT By adding CuO, the worm‐like amorphous phase and atomic clusters were simultaneously introduced, enabling the (Ni40Ti40Cu20)99.9O0.1 alloy micron columns to exhibit a uniform flow strain of over 40% and a strength of over 2.5 GPa during compression.
Huwen Ma +13 more
wiley +1 more source
Optimized Design of Cu‐Ni‐Co‐Si Alloy Combining Machine Learning and Experimental Feedback
Rare Metals, Volume 45, Issue 4, April 2026.ABSTRACT The machine learning method was employed to accelerate alloy design, and experimental feedback was provided to enhance predictive accuracy. A Cu‐2.7Ni‐1.0Co‐0.8Si alloy with superior properties was selected using a double‐objective optimization algorithm.
Shifang Li +3 more
wiley +1 more source
四川大学学报. 自然科学版, 2009 利用第一性原理平面波赝势密度泛函理论计算了碘化 B1833结构的弹性性质,计算了给定压强下能量最低构型然后利用胡克定律计算了弹性常数和体模量 B,第一性原理方法较其它方法的计算结果能与实验更好的吻合,并且利用该方法首次在不同压强下计算了碘化钠 B1和 B33结构的几个主要传播方向上的声速.
刘永刚, 宋绵新, 边亮, 孟川民
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Rare Metals, Volume 45, Issue 4, April 2026.ABSTRACT Graphitic carbon nitride (g‐C3N4) doped with 3d transition metals (3d‐TM@g‐C3N4) has gained attention as a noble metal‐free alternative for oxygen evolution and reduction reactions (OER/ORR). Yet the key mechanisms driving its performance remain debated, especially across different charge states.
Jing Zhang +6 more
wiley +1 more source