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J. Cent. South Univ. (2020) 27: 578-591 DOI: https://doi.org/10.1007/s11771-020-4318-x A power function model for simulating creep mechanical properties of salt rock LI Huan(李欢)1, 2, Ngaha Tiedeu... function weakening form is assumed to describe the variation of the parallel bonded diameter (PBD) over time. By comparing with the parallel-bonded stress corrosion (PSC) model, a smaller stress......
La掺杂CeO_2电子结构的密度泛函计算 付海1,李岩峰1,胡艳宏1,柳召刚1,李梅1 (1.内蒙古科技大学,材料与冶金学院,内蒙古包头014010) 摘要:根据密度泛函理论(DFT),采用"总体能量平面波"超软赝势方法,对不同La掺杂浓度的CeO_2晶体几何结构进行了优化,从理论上给出了La掺杂CeO_2晶体结构参数及性质,为CeO_2材料的掺杂改性研究提供了理论依据.计算了La掺杂情况下 CeO_2晶体的总体能量,能带结构,总体态密度.分析了La掺杂对CeO_2晶体电子结构的影响. 关键词:CeO_2; 密度泛函; 电子结构; 掺杂; CeO_2; density function theory; electronic structure; doping; [全文内容正在添加中] ......
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Particle filter with importance density function generated by updated system equationZUO Jun-yi(左军毅)1, JIA Ying-na(贾颖娜)2, ZHANG Wei(张炜)1, GAO Quan-xue(高全学)3(1. School of Aeronautics, Northwestern... and can be obtained by running a suboptimal filter. Then, a new importance density function (IDF) was defined by the updated system equation. Particles drawn from the new IDF are more likely......
Particle filter based on iterated importance density function and parallel resamplingWU Yong(武勇), WANG Jun(王俊), CAO Yun-he(曹运合) (National Laboratory of Radar Signal Processing (Xidian University), Xi... importance density function (IIDF) was proposed, where a new term associating with the current measurement information (CMI) was introduced into the expression of the sampled particles. Through the repeated......
, WANG Dan, JIANG Yu, QIN Shan, XUE Lei. Anomaly detection based on probability density function with Kullback–Leibler divergence [J]. Signal Processing, 2016, 126: 12-17. [13] BHATT V, DHAKAR M...J. Cent. South Univ. (2017) 24: 1299-1306 DOI: 10.1007/s11771-017-3535-4 Outlier detection based on multi-dimensional clustering and local density SHOU Zhao-yu(首照宇), LI Meng-ya(李萌芽), LI Si-min(李思敏......
ZnSe的结构和热力学性质的研究 赵华雄1,郭志友1,王雨田1,孙慧卿1,曾坤1 (1.华南师范大学,光电子与材料技术研究所,广东,广州,510631) 摘要:采用第一性原理的平面波极软赝势的密度泛函理论研究了ZnSe的结构,在0K时晶格常数,体弹性模量及其对于压强的一阶导数.计算结果与实验值和其它理论计算的结果相符.通过准谐德拜模型,计算出不同温度和压强下的热容和德拜温度热膨胀系数.发现ZnSe的热容随着压强的增加而减小,德拜温度随着压强的增加而增加.并成功地获得了0GPa下体弹性模量,热容和热力学温度的关系. 关键词:泛函密度; 准谐德拜近似; 热力学性质; density function of theory; quasi-harmonica Debye model; thermodynamics properties; [全文内容正在添加中] ......
二元合金相图进展及基于第一性原理新方法 金展鹏1,刘小良2,徐慧2,李燕峰2 (1.中南大学相图计算和材料设计研究所,长沙,410083;2.中南大学物理科学与技术学院,长沙,410083) 摘要:材料设计已成为各国争相发展的技术之一,作为材料制备的索骥图,相图及其热力学参数的计算方法受到了越来越多的重视.概述了相图及热力学研究的进展,对比分析了经典的热力学计算方法和前沿研究,并着重分析了目前流行的第一性原理计算和CALPHAD方法相结合的计算进展,提出并验证了基于第一性原理的带温度参数的热力学数据计算方法,展望了此类方法对预测材料物性和冶金设计优化的前景. 关键词:相图计算; 第一性原理; 密度泛函; phase diagrams calculation; the first principle method; density function theory; [全文内容正......
,Mulliken布局分析,分波态密度和差分电荷密度分析表明,该空位能级主要由与其最近邻的两个Ti原子的3d电子态贡献,并且由该空位引入的导电电子大部分都局域在空位最近邻的两个Ti原子周围.最后,计算了三种典型平衡条件下SrTiO3晶体内中性氧空位的形成能. 关键词:第一性原理计算; 氧空位; 电子结构; 形成能; density function theory; oxygen vacancy......
成共价键和配位键相互交错而成.计算了AMT4种异构体的谐振频率和红外光谱强度. 关键词:CMP抛光液；AMT;缓蚀剂；密度泛函计算；从头计算 中图分类号:0 641. 12+l；TN 305.2 文献标识码:A Density function theorY calculation on structure of 2...; Density function theory ( DFT) calculation at the level of B3LYP/6-311+ + G( 2d) (5D, 7F) were done to predict the geometry structures, total energy and net charges of the four dynamic......
