We analyze the influences of interstitial atoms on the generalized stacking fault energy （GSFE）, strength, and ductility of Ni by first-principles calculations. Surface energies and GSFE curves are calculated for t...We analyze the influences of interstitial atoms on the generalized stacking fault energy （GSFE）, strength, and ductility of Ni by first-principles calculations. Surface energies and GSFE curves are calculated for the （112） （111） and / 101） （ 1 1 1） systems. Because of the anisotropy of the single crystal, the addition of interstitials tends to promote the strength of Ni by slipping along the （10T） direction while facilitating plastic deformation by slipping along the （115） direction. There is a different impact on the mechanical behavior of Ni when the interstitials are located in the slip plane. The evaluation of the Rice criterion reveals that the addition of the interstitials H and O increases the brittleness in Ni and promotes the probability of cleavage fracture, while the addition of S and N tends to increase the ductility. Besides, P, H, and S have a negligible effect on the deformation tendency in Ni, while the tendency of partial dislocation is more prominent with the addition of N and O. The addition of interstitial atoms tends to increase the high-energy barrier γmax, thereby the second partial resulting from the dislocation tends to reside and move on to the next layer.展开更多
Bilayer graphene quantum dots with rotational stacking faults(RSFs) having different rotational angles were studied.Using the first-principles calculation, we determined that these stacking faults could quantitatively...Bilayer graphene quantum dots with rotational stacking faults(RSFs) having different rotational angles were studied.Using the first-principles calculation, we determined that these stacking faults could quantitatively modulate the magnetism and the distribution of spin and energy levels in the electronic structures of the dots.In addition, by examining the spatial distribution of unpaired spins and Bader charge analysis, we found that the main source of magnetic moment originated from the edge atoms of the quantum dots.Our research results can potentially provide a new path for producing all-carbon nanodevices with different electrical and magnetic properties.展开更多
基金supported by the National Natural Science Foundation of China(Grant No 51371123)the Specialized Research Fund for the Doctoral Program of Higher Education of China(Grant No.2013140211003)+1 种基金the Natural Science Foundation of Shanxi Science Technological Commission,China(Grant No.2014011002)the Scientific and Technological Research Program of Chongqing Municipal Education Commission,China(Grant No.KJ131315)
文摘We analyze the influences of interstitial atoms on the generalized stacking fault energy （GSFE）, strength, and ductility of Ni by first-principles calculations. Surface energies and GSFE curves are calculated for the （112） （111） and / 101） （ 1 1 1） systems. Because of the anisotropy of the single crystal, the addition of interstitials tends to promote the strength of Ni by slipping along the （10T） direction while facilitating plastic deformation by slipping along the （115） direction. There is a different impact on the mechanical behavior of Ni when the interstitials are located in the slip plane. The evaluation of the Rice criterion reveals that the addition of the interstitials H and O increases the brittleness in Ni and promotes the probability of cleavage fracture, while the addition of S and N tends to increase the ductility. Besides, P, H, and S have a negligible effect on the deformation tendency in Ni, while the tendency of partial dislocation is more prominent with the addition of N and O. The addition of interstitial atoms tends to increase the high-energy barrier γmax, thereby the second partial resulting from the dislocation tends to reside and move on to the next layer.
基金Key Research and Development Program of Shandong Province,China (No. 2021ZLGX01)the National Natural Science Foundation of China (No. 52071190)the Shandong Provincial Natural Science Foundation,China (No. ZR2021YQ34)。
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11374174,51390471,51527803,and 51701143)the National Basic Research Program of China(Grant No.2015CB654902)+4 种基金the National Key Research and Development Program of China(Grant No.2016YFB0700402)the Foundation for the Author of National Excellent Doctoral Dissertation,China(Grant No.201141)the Tianjin Municipal Education Commission,Chinathe Tianjin Municipal Science and Technology Commission,Chinathe Fundamental Research Fund of Tianjin University of Technology
文摘Bilayer graphene quantum dots with rotational stacking faults(RSFs) having different rotational angles were studied.Using the first-principles calculation, we determined that these stacking faults could quantitatively modulate the magnetism and the distribution of spin and energy levels in the electronic structures of the dots.In addition, by examining the spatial distribution of unpaired spins and Bader charge analysis, we found that the main source of magnetic moment originated from the edge atoms of the quantum dots.Our research results can potentially provide a new path for producing all-carbon nanodevices with different electrical and magnetic properties.
