ELECTRONIC_STRUCTURE

作品数：954被引量：1129H指数：12
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相关机构：湘潭大学中北大学中国科学技术大学中南大学更多>>
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Study on structural,mechanical and thermodynamic properties of TiAl alloy under high pressure based on first-principles
《Journal of Measurement Science and Instrumentation》2017年第2期147-153,共7页邓世杰 赵宇宏 文志勤 韩培德 
National Natural Science Foundation of China(Nos.U1610123,51674226,51574207,51574206,51274175);International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320);Science and Technology Major Project of Shanxi Province(No.MC2016-06);International Science and Technology Cooperation Project of Shanxi Province(No.2015081041);Research Project Supported by Shanxi Scholarship Council of China(No.2016-Key 2);Transformation of Scientific and Technological Achievements Special Guide Project of Shanxi Province(No.201604D131029)
The effect of pressure on structural, mechanical properties as well as the temperature dependence of thermodynamic properties of TiAl alloy are investigated by implementing first-principles calculations. The results s...
关键词：TiAl alloy FIRST-PRINCIPLES crystal structure elastic properties thermodynamic properties electronic structure 
Study on structural stability,elastic and electronic properties for β-Ti under pressure based on first principles
《Journal of Measurement Science and Instrumentation》2017年第2期162-167,共6页张永梅 张乐婷 赵宇宏 
International Cooperation Project of the Ministry of Science and Technology of China(No.2014DFA50320);National Natural Science Foundation of China(Nos.51674226,51574207,51574206,51274175);International Science and Technology Cooperation Project of Shanxi Province(No.2015081041);Research Project Supported by Shanxi Scholarship Council of China(No.2016-Key 2)
The structural stability, elastic and electronic properties under pressure at 0 K for β-Ti have been investigated by per-forming first-principles calculations. With the increase of pressure, the structure of β-Ti b...
关键词：FIRST-PRINCIPLES structural stability elastic property electronic structure TI 
A first-principles study on interfacial properties of Ni(001)/Ni_3Nb(001)被引量：5
《Transactions of Nonferrous Metals Society of China》2014年第5期1500-1505,共6页文志勤 赵宇宏 侯华 王楠 傅利 韩培德 
Project(2011DFA50520)supported by International Cooperation Project Supported by Ministry of Science and Technology of China;Projects(51204147,51274175)supported by the National Natural Science Foundation of China;Projects(2011-key6,2013-81)supported by Research Project Supported by Shanxi Scholarship Council of China;Projects(2013081017,2012081013)supported by International Cooperation Project Supported by Shanxi Province,China
The Ni （001） surface, Ni3Nb （001） surface and Ni （001）/Ni3Nb （001） interfaces were studied using the first-principles pseudopotential plane-wave method. The adhesion work, thermal stability and electronic stru...
关键词：Ni3Nb FIRST-PRINCIPLES INTERFACE electronic structure 
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