Results 21 to 30 of about 1,642,969 (169)
, 2018 δ-Pu为Pu的高温相,掺杂少量的Ga即可使其在室温下稳定存在.本文采用密度泛函理论方法,对不同掺杂量体系进行晶体结构和电子结构计算,主要包括体系的晶格常数、密度、形成能、态密度、电荷密度和Mulliken布居分析.结果表明：在研究范围内,Ga掺杂后,体系晶格常数降低,密度增大,6.25%（原子百分比,下同）掺杂量体系的稳定性高于3.125%和12.5%掺杂量的体系;Ga掺杂使得Pu周围体系电子的局域性增强,成键能力增强,揭示了Ga稳定δ-Pu的电子机制.Ga和Pu之间为金属键 ...
李进平 +3 more
core
Rare Metals, Volume 45, Issue 5, May 2026.ABSTRACT Rechargeable aluminium‐ion batteries (RAIBs) are promising candidates for sustainable energy storage owing to their low cost, safety, and resource abundance. However, the lack of durable cathode materials restricts their development. Here, we propose a topology‐guided design strategy by synthesizing three thioether‐bridged naphthoquinone ...
Jia Qiao +8 more
wiley +1 more source
, 2008 本文采用第一原理方法中的局域密度泛函理论,以碳、硫、硒为例,研究了这些原子在碳纳米管的填充和润湿。研究结果表明对填充和润湿,碳纳米管的管径有影响, 而长度在超过3.6埃后几乎无影响。这些结论基本符合已知的实验事实 ...
朱如曾, 闫红, 崔树稳
core
四川大学学报. 自然科学版, 2009 采用基于密度泛函理论(DFT)的第一性原理全电子势线性缀加平面波方法(FPLAPW),对 N 掺杂 ZnSe 晶体的几何结构进行了优化,从理论上给出了 N 掺杂 ZnSe 晶体结构参数并对中心 Zn 原子近邻和次近邻位 N 掺杂前后总态密度及分态密度进行了对比分析,讨论了不同 Se 位 N 掺杂对 ZnSe 晶体性能的影响,在次近邻掺杂中,晶体表现出更为优良的半导体性质.
李宗宝, 王霞
doaj
Rare Metals, Volume 45, Issue 5, May 2026.ABSTRACT Arsenic presents a critical duality as both a hazardous environmental pollutant and an indispensable material for advanced semiconductor technologies. This study proposes an integrated reductive vacuum sublimation strategy, assisted by carbon and lead additives, to purify crude arsenic containing high oxygen (7.4%) and antimony (1326 mg kg−1).
Hongrui Xiang +6 more
wiley +1 more source
四川大学学报. 自然科学版, 2008 在密度泛函理论的局域密度近似下,利用CASTEP程序研究了BeS从闪锌矿结构到NiAs结构的相变.通过焓相等得到相变压强为53.3 GPa,与通过高压下弹性常数值判断的结果相符.
涂东荣, 朱俊, 肖星宏, 郭强
doaj
Rare Metals, Volume 45, Issue 5, May 2026.ABSTRACT Layered double hydroxides (LDHs) are attractive non‐noble catalysts for overall water splitting (OWS), yet their hydrogen evolution reaction (HER) activity is often limited by suboptimal *H adsorption and a paucity of accessible sites. Herein, we introduce an oxygen‐vacancy (Ov) engineering strategy to construct ultrathin Ni‐Fe LDH nanosheets ...
Qi Liu +8 more
wiley +1 more source
高压下BeSe和BeTe相变和热力学性质的第一性原理计算(英文)
四川大学学报. 自然科学版, 2009 用从头算平面赝势密度泛函理论计算了BeSe和BeTe从闪锌矿结构（B3）到NiAs（B8）结构的相变压强,所得的结果与其他理论值和实验值相吻合;通过准谐德拜模型研究了两种结构下的德拜温度和热容随压强以及温度的变化关系.
瞿建英, 朱俊, 涂东荣, 陈芳
doaj
He jishu近年来，机器学习方法被广泛应用于对原子核质量的预测中。基于连续型贝叶斯概率（Continuous Bayesian Probability，CBP）估计器，结合贝叶斯模型平均（Bayesian Model Averaging，BMA）改进了理论模型对核质量的描述。在CBP方法中，核质量理论值与实验值的差异被视为连续变量，通过核密度估计（Kernel Density Estimation，KDE）生成其先验和似然概率密度函数，并以贝叶斯定理确定后验概率密度函数。在全局优化和外推分析中 ...
谭 凯中, 高 琬晴, 刘 健
doaj +1 more source
Rare Metals, Volume 45, Issue 5, May 2026.ABSTRACT Water electrolysis is a promising method for green hydrogen production, but slow hydrogen evolution reaction (HER) kinetics require efficient catalysts. In this study, we develop a Ni3S2/MoS2 heterostructure electrocatalyst using a work‐function‐driven electronic modulation strategy combined with a self‐sacrificial template approach.
Xinxin Zhao +11 more
wiley +1 more source