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First-principles study on mechanical properties of LaMg3 and LaCuMg2WANG Ming-hui(王明辉)1, PAN Rong-kai(潘荣凯)1, LI Peng-bo(李鹏博)1, BIAN Nan(卞楠)1, TANG Bi-yu(唐壁玉)1, 2, PENG Li-ming(彭立明)3, DING Wen-jiang... mechanism of the mechanical properties.Key words:first-principle calculations; elastic constant; ideal strength; mechanical properties; electronic structure......
Formation of ordered precipitates in Al-Sc-Er-(Si/Zr) alloy from first-principles studyXiaomin Liu1,2,Qian Wang2,Chuan Zhao3,Hongping Li4,Mingliang Wang1,Dong Chen1,2,5,Haowei Wang21. State Key... Aircraft Design and Research Institute摘 要:The nucleation properties and stability of the ordered precipitates in Al-Sc-Er alloy were extensively studied by first......
Structural, phonon, mechanical, optical, and thermodynamic properties of stable β-La2S3 from first-principles calculations张显1,桂文华1,吴茜1,曾庆丰21. School of Advanced Materials and Nanotechnology,Xidian... structures,density of states,phonon,optical properties,and thermodynamic properties of β-La2S3 were calculated from first-principles using the plane-wave pseudopotential method.First,the structures were......
First-principles study on the lattice stability of elemental Co,Rh,and Ir in the ⅧB groupTAO Huijina, b, c, YIN Jianc, YIN Zhimina, c, ZHANG Chuangfub, LI Jieb, and HUANG Boyunc a School of Materials... wave pseudopotential method in first-principles. The lattice stabilities of Rh and Ir are ΔG bcc-hcp > Δ Gfcc-hcp > 0, agreeing well with those of the projector augmented wave method in first......
Structural, phonon, mechanical, optical, and thermodynamic properties of stable β-La2S3 from first-principles calculations张显1,桂文华1,吴茜1,曾庆丰21. School of Advanced Materials and Nanotechnology,Xidian... structures,density of states,phonon,optical properties,and thermodynamic properties of β-La2S3 were calculated from first-principles using the plane-wave pseudopotential method.First,the structures were......
First-Principles Calculations for Stable β-Ti–Mo Alloys Using Cluster-Plus-Glue-Atom ModelFushi Jiang1,2,3,Chang Pang4,Zhaoyang Zheng5,Qing Wang1,Jijun Zhao1,Chuang Dong11. Key Laboratory... using the first-principles calculations and the Young’s modulus agrees with the experimental values.Also the formulated structural unit [Mo-Ti14]Mo is indeed verified by the cluster expansion method.This......
Revisiting intrinsic brittleness and deformation behavior of B2 NiAl intermetallic compound: A first-principles studyHui Xing1,Anping Dong1,Jian Huang2,Jiao Zhang1,3,Baode Sun1,3,41. Shanghai Key Lab... the same basic set. Furthermore, some recently proposed criteria for brittleness and toughness have not been used to analyze its deformation behavior. Thus, first-principles calculation was applied......
J. Cent. South Univ. Technol. (2011) 18: 1773-1779 DOI: 10.1007/s11771-011-0901-5 First-principles calculation of structural and thermodynamic properties of titanium boride LI Yan-feng(李燕峰)1... experimental error. References [1] HAN Yan-feng, DAI Yong-bing, SHU Da, WANG Jun, SUN Bao-de. First-principles study of TiB2(0001) surfaces [J]. Journal of Physics: Condensed Matter, 2006, 18(17......
Elastic Properties and Stacking Fault Energies of Borides, Carbides and Nitrides from First-Principles CalculationsYong Zhang1,Zi-Ran Liu2,Ding-Wang Yuan1,Qin Shao1,Jiang-Hua Chen1,Cui-Lan Wu1,Zao-Li..., whose formation tendency can be measured using stacking fault energies(SFEs). The lower the SFEs, the easier the formation of twins. In the present study, by means of first-principles calculations, we......
J. Cent. South Univ. (2016) 23: 2173-2181 DOI: 10.1007/s11771-016-3274-y First-principles study on electronic structure, magnetic and dielectric properties of Cr-doped Fe3C YANG Jian-ping(杨建平), CHEN...-Verlag Berlin Heidelberg 2016 Abstract: The first-principles calculations were performed to investigate the electronic structure, magnetic and dielectric properties of Cr-doped Fe3C, in comparison......