FIRST-PRINCIPLE

作品数：122被引量：159H指数：6
导出分析报告
相关领域：理学更多>>
相关作者：刘艳芳陈建华李玉琼李伟洲赵翠华更多>>
相关机构：西安建筑科技大学广西大学江苏省(丹阳)高性能合金材料研究院南京理工大学更多>>
相关期刊：更多>>
相关基金：国家自然科学基金国家重点基础研究发展计划中国博士后科学基金国家教育部博士点基金更多>>
-
在结果中检索

检索结果分析

结果分析中...
共 条 记 录，以下是1-10
全选清除导出
参考文献引证文献引用追踪
视图：
排序：
Understanding thermal hysteresis of ferroelectric phase transitions in BaTiO_(3) with combined first-principle-based approach and phase-field model
《Chinese Physics B》2025年第2期454-461,共8页Cancan Shao Houbing Huang 
Project supported financially by the National Natural Science Foundation of China (Grant No. 52372100);the National Key Research and Development Program of China (Grant No. 2019YFA0307900)。
Based on the principles of thermodynamics, we elucidate the fundamental reasons behind the hysteresis of spontaneous polarization in ferroelectric materials during heating and cooling processes. By utilizing the effec...
关键词：ferroelectric phase transition thermal hysteresis multiscale simulation effective Hamiltonian phase-field model 
Nonlinear change of ion-induced secondary electron emission in theκ-Al_(2)O_(3) surface charging from first-principle modelling
《Plasma Science and Technology》2024年第9期40-50,共11页Zhicheng JIAO Mingrui ZHU Dong DAI Tao SHAO Buang WANG 
supported by the National Key Research and Development Plan of China(No.2021YFE0114700);National Natural Science Foundation of China(No.52377145).
Secondary electron emission(SEE)induced by the positive ion is an essential physical process to influence the dynamics of gas discharge which relies on the specific surface material.Surface charging has a significant ...
关键词：secondary electron emission charged surface density functional theory defect energy level 
First-principle study on the segregation and strengthening behavior of solute elements at grain boundary in BCC iron被引量：1
《Journal of Materials Science & Technology》2024年第22期247-261,共15页Feiyang Wang Hong-Hui Wu Xiaoye Zhou Penghui Bai Chunlei Shang Shuize Wang Guilin Wu Junheng Gao Haitao Zhao Chaolei Zhang Xinping Mao 
funded by the National Natural Science Foundation of China(Nos.52122408,52071023,52101019,52293391,and 51901013);Honghui Wu acknowledges support from the Fundamental Research Funds for the Central Universities(University of Science and Technology Beijing,Nos.06500135 and FRF-TP2021-04C1)。
Grain boundary(GB)significantly influences the mechanical properties of metal structural materials,yet the effect of solutes on GB modification and the underlying atomic mechanisms of solute segregation and strengthen...
关键词：Grain boundary Iron-based alloys First-principle calculations Segregation energy Strengthening energy 
Theoretical Exploration of Alloying Effects on Stabilities and Mechanical Properties ofγʹPhase in Novel Co–Al–Nb-Base Superalloys
《Acta Metallurgica Sinica(English Letters)》2024年第7期1238-1248,共11页Guan-Cheng Gu Zhao-Jing Han Ze-Yu Chen Zhao-Xuan Li Sheng-Bao Xia Zheng-Ning Li Hua Jin Wei-Wei Xu Xing-Jun Liu 
supported by the National Natural Science Foundation of China(Nos.52371014 and U22B20132);the Shenzhen Science and Technology Program(No.JCYJ20230807091401004);the Fundamental Research Funds for the Central Universities(No.20720230036);the Guided Subject of Dean’s Fund(No.YZJJ-YDL-0004).
The new developedγ/γʹCo–Al–Nb-base alloys show great potentials as high-temperature materials.However,finding appropriate compositions to improve performance of alloys still poses a great challenge to the developm...
关键词：Co-Al-Nb-base superalloys γ/γʹdual-phase Phase stability Mechanical properties First-principle methods 
Mechanical Properties and Electronic Structures of M(M=Ti,V,Cr,Mn and Fe)Dopedβ-Si_(3)N_(4) from First-Principle
《Journal of Wuhan University of Technology(Materials Science)》2024年第3期639-644,共6页龙敏 黄福祥 XU Liangyu LI Xuemei YANG Zhou LENG Yue MEI Shini 
The structures,mechanical properties and electronic structures of M metals(M=Ti,V,Cr,Mn and Fe)dopedβ-Si_(3)N_(4) were investigated by First-principles calculations within CASTEP.The calculated lattice parameters of...
关键词：first-principles β-Si_(3)N_(4) mechanical properties electronic structure 
First-principle screening of corrosion resistant solutes(Al,Zn,Y,Ce,and Mn)in Mg alloys for Integrated Computational Materials Engineering guided stainless Mg design被引量：1
《Materials Genome Engineering Advances》2024年第1期80-96,共17页Zhihao Yang Junsheng Wang Chi Zhang Shuo Wang Chengpeng Xue Guangyuan Tian Hui Su Chengming Yan Zhifei Yan Yingchun Tian 
supported by the National Natural Science Foundation of China(grant number 52073030);the National Natural Science Foundation of China-Guangxi Joint Fund(U20A20276).
Mg alloy suffers from its poor corrosion resistance as a result of anodic dissolution of Mg and hydrogen evolution reaction(HER)in humid environments.In this study,the effects of alloying elements(Al,Zn,Y,Ce,and Mn)on...
关键词：corrosion DFT FIRST-PRINCIPLE hydrogen evolution reaction Mg alloys stainless Mg 
10-Million Atoms Simulation of First-Principle Package LS3DF
《Journal of Computer Science & Technology》2024年第1期45-62,共18页严昱瑾 李海波 赵曈 汪林望 石林 刘涛 谭光明 贾伟乐 孙凝晖 
This work was supported by the National Key Research and Development Program of China under Grant No.2021YFB0300600;the National Natural Science Foundation of China under Grant Nos.92270206,T2125013,62032023,61972377,T2293702,and 12274360;the Chinese Academy of Sciences Project for Young Scientists in Basic Research under Grant No.YSBR-005;the Network Information Project of Chinese Academy of Sciences under Grant No.CASWX2021SF-0103;the Key Research Program of Chinese Academy of Sciences under Grant No.ZDBSSSW-WHC002.
The growing demand for semiconductor devices simulation poses a big challenge for large-scale electronic structure calculations.Among various methods,the linearly scaling three-dimensional fragment(LS3DF)method exhibi...
关键词：single instruction multiple thread accelerator electronic structure high-performance computing linearly scaling three-dimensional fragment(LS3DF) 
First-Principle Study on the Electronic Structure and Optical Property of New Diluted Magnetic Semiconductor(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO
《材料科学与工程（中英文B版）》2024年第1期14-20,共7页Zhou Wenjie 
The band structure,DOSs,and optical properties of(Y_(0.75)Ca_(0.25))(Cu_(0.75)Mn_(0.25))SO,including dielectric function,absorption function,reflection function,and energy loss spectrum were studied by using the first...
关键词：First-principles calculation electronic structure optical property new diluted magnetic semiconductor 
A first-principle assisted framework for designing high elastocaloric Ni-Mn-based magnetic shape memory alloy被引量：1
《Journal of Materials Science & Technology》2023年第3期151-162,共12页Xiao-Ming Huang Ying Zhao Hai-Le Yan Shuai Tang Yiqiao Yang Nan Jia Bo Yang Zongbin Li Yudong Zhang Claude Esling Xiang Zhao Liang Zuo 
supported by the National Natural Science Foundation of China(Nos.51922026,51975111);the Fundamental Research Funds for the Central Universities(Nos.N2202015,N2230002,N2002021,N2105001);the 111 Project of China(Nos.BP0719037,B20029).
A large adiabatic temperature change(△T_(ad))is a prerequisite for the application of elastocaloric refriger-ation.Theoretically,a large volume change ratio(△V/V_(0))during martensitic transformation is favorable to...
关键词：Magnetic shape memory alloy Elastocaloric effect First-principles calculation Martensitic transformation Volume change ratio 
First-principle prediction of structural and mechanical properties in NbMoTaWRe_(x) refractory high-entropy alloys with experimental validation被引量：1
《Rare Metals》2022年第10期3343-3350,共8页Jin-Yong Mo Yi-Xing Wan Zhi-Bin Zhang Xin Wang Xiao-Qing Li Bao-Long Shen Xiu-Bing Liang 
financially supported by the National Key R&D Program of China (No.2018YFC1902400);the National Natural Science Foundation of China (No.51975582);the Program of China Scholarship Council (No.202006420036)。
In this work,the effect of Re alloying on the phase composition,crystal structure,and mechanical properties of NbMoTaWRe_(x) (x=0,0.27,0.57,0.92,1.33) refractory high-entropy alloys (RHEAs) were systematically investi...
关键词：ALLOYS ALLOYING ENTROPY 
全选清除导出
共13页<12345678910>
检索报告 对象比较 聚类工具 使用帮助 返回顶部