Abstract A first-principles density functional approach is used to study the electronic and the elastic properties of Nb15X(X = Ti, Zr, Hf, V, Ta, Cr, Mo, and W) alloys. The elastic constants c11 and c12, the shear modulus C', and the elastic modulus E〈100〉 are found to exhibit similar tendencies, each as a function of valence electron number per atom (EPA), while c44 seems unclear. Both c11 and c12 of Nb15X alloys increase monotonically with the increase of EPA. The C' and E〈100〉 also show similar tendencies. The elastic constants (except c44) increase slightly when alloying with neighbours of a higher d-transition series. Our results are supported by the bonding density distribution. When solute atoms change from Ti(Zr, Hf) to V(Ta) then to Cr(Mo, W), the bonding electron density between the central solute atom and its first neighbouring Nb atoms is increased and becomes more anisotropic, which indicates the strong interaction and thus enhances the elastic properties of Nb-Cr(Mo, W) alloys. Under uniaxial 〈100〉 tensile loading, alloyed elements with less (more) valence electrons decrease (increase) the ideal tensile strength.
Liu N N, Song R B and Du D W 2009 Chin. Phys. B 18 1979
[20]
Zhu J, Yu J X, Wang Y J, Chen X R and Jing F Q 2008 Chin. Phys. B 17 2216
[21]
Zhou J J, Chen Y G,Wu C L, Pang L J, Zheng X and Gao T 2009 Acta Phys. Sin. 58 7044 (in Chinese)
[22]
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
[23]
Perdew, John P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[24]
Bleskov I D, Smirnova E A, Vekilov Y K, Korzhavyi P A, Johansson B, Katsnelson M, Vitos L, Abrikosov I A and Isaev E I 2009 Appl. Phys. Lett. 94 161901
[25]
Birch F 1947 Phys. Rev. 71 809
[26]
Trivisonno J, Vatanayon S, Wilt M, Washick J and Reifenberger R 1973 J. Low Temper. Phys. 12 153
[27]
Sun Z M, Denis M, Rajeev A, Sa L, Schneider J M 2004 Phys. Rev. B 70 092102
[28]
Delaire O and Fultz B 2006 Phys. Rev. Lett. 97 245701
[29]
Gschneidner Jr K A, Min J, Wang C Z, Ho K M, Russell A M, Mudryk Y, Becker A T and Larson J L 2009 Acta Mater. 57 5876
[30]
Momma, Koichi and Izumi F 2008 J. Appl. Crystallog. 41 653
Elastic properties of CaCO3 high pressure phases from first principles Dan Huang(黄丹), Hong Liu(刘红), Ming-Qiang Hou(侯明强), Meng-Yu Xie(谢梦雨), Ya-Fei Lu(鹿亚飞), Lei Liu(刘雷), Li Yi(易丽), Yue-Ju Cui(崔月菊), Ying Li(李营), Li-Wei Deng(邓力维), Jian-Guo Du(杜建国). Chin. Phys. B, 2017, 26(8): 089101.
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
