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Trans. Nonferrous Met. Soc. China 31(2021) 382-390 Basal stacking fault induced twin boundary gliding, twinning disconnection and twin growth in hcp Ti from the first-principles Qi QIAN1*, Zheng-qing... Metallurgy, Central South University, Changsha 410083, China Received 16 March 2020; accepted 6 September 2020 Abstract: First-principles calculations were performed to investigate the structures......
and two tetrahedral interstices, were investigated by the first principles discrete variational method(DVM). The results of density of states and the difference of charge distribution clearly show.... From the cohesive energy of systems, we also found two systems have almost same stability with occupation of H atoms. Key words:hydrogen storage alloy; LaNi5; first principles; rare earths; [全文内容正在添加中] ......
-base superalloy[J]. Journal of Materials Science,1993, 28(3): 823-829. [21] CLARK S J, SEGALL M D, PICKARD C J, et al. First principles methods using CASTEP[J]. Journal of Crystallography-Crystalline..., XIONG W, GUO H B, et al. Elastic and thermodynamic properties of the Ni-B system studied by first-principles calculations and experimental measurements[J]. Calphad, 2010, 34(2): 245-251. [36......
构稳定性仍强于Al3Y的. 关键词:Mg-Al-Y合金;第一原理计算;相稳定性;电子结构;弹性;热力学性质 中图分类号:TG146.2 文献标志码:A First principles... of Al2Y is still better than that of Al3Y. Key words: Mg-Al-Y alloy; first principles calculation; phase stability; electronic structure; elastic property; thermodynamic property 镁合金具有密度小,比强度高,环保无毒害,易于回......
Trans. Nonferrous Met. Soc. China 23(2013) 3020-3026 Experimental and first-principles investigation of crystal structure of powder metallurgy Al-1.1Sc and Al-2Sc alloys Hamza OCAK1, Ercan 1.... Key words: Al-Sc alloy; lattice constant; elastic properties; Ab initio calculations; first principles 1 Introduction It is well known that the transition metals (TM) have small solid solubility......
Trans. Nonferrous Met. Soc. China 22(2012) 661-664 First–principles study of stacking fault energies in Ni3Al intermetallic alloys WEN Yu-feng, SUN Jian, HUANG Jian School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China Received 9 September 2011; accepted 12 January 2012 Abstract: The first-principles method based on the projector augmented wave method......
First principles study of structural, electronic, elastic and magnetic properties of cerium and praseodymium hydrogen system REH_x(RE:Ce, Pr and x=2, 3)K.Iyakutti22. Department of Physics... and their hydrides REH x(RE=Ce, Pr and x=2, 3) were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all......
First principles study of structural, electronic, elastic and magnetic properties of cerium and praseodymium hydrogen system REH_x(RE:Ce, Pr and x=2, 3)K.Iyakutti22. Department of Physics... and their hydrides REH x(RE=Ce, Pr and x=2, 3) were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all......
nanotube/Al interfaces in end-contact by first-principles calculations[J]. Journal of Electronic Packaging, 2011, 133(2): 020908-1-020908-4. [16] Shi L B, Xu C Y, Yuan H K. A CASTEP study on magnetic.... WANG Xin, WANG Xin, YIN Qian-qian, WU Bo, LIN Wei, TANG Dian. First-principles syudy of Zr-based binary oxide doped with Ru[J]. The Chinese Journal of Noferrous Metals, 2014, 24(5): 1327-1332. [19......
Ti2GeC电子结构和弹性性质的第一性原理研究 周学超1,张海黔1 (1.南京航空航天大学材料科学与技术学院,南京,210016) 摘要:采用第一原理的方法研究了Ti2GeC的电子结构和弹性性质.从电子结构中可以看出,Ti2GeC中存在着共价键,离子键和金属键3种键.在态密度和Mulliken布居分析中有赝能隙和电荷转移.还得到了体模量,杨氏模量,切变模量,泊松比和德拜温度等物理参数.各向异性参数表明了Ti2GeC在压缩和剪切上主要呈现出各向同性. 关键词:Ti2GeC; 第一性原理; 电子结构; 弹性性质; Ti2GeC; first principles; electronic properties; elastic properties; [全文内容正在添加中] ......