Energy Calculations for Isotactic Polypropylene:  A Contribution To Clarify the β Crystalline Structure

1998 ◽  
Vol 31 (20) ◽  
pp. 6926-6934 ◽  
Author(s):  
Dino R. Ferro ◽  
Stefano V. Meille ◽  
Sergio Brückner

2015 ◽  
Vol 9 (3) ◽  
pp. 308-320 ◽  
Author(s):  
A. Menyhard ◽  
P. Suba ◽  
Zs. Laszlo ◽  
H. M. Fekete ◽  
A. O. Mester ◽  
...  


2019 ◽  
Vol 76 ◽  
pp. 448-454 ◽  
Author(s):  
Zhongzhu Liu ◽  
Xianhu Liu ◽  
Lele Li ◽  
Guoqiang Zheng ◽  
Chuntai Liu ◽  
...  








1998 ◽  
Vol 532 ◽  
Author(s):  
A. Antonellip ◽  
Efthimios Kaxiras ◽  
D. J. Chadi

ABSTRACTThe crystalline structure surrounding a single neutral vacancy in silicon is investigated through extensive first-principles total-energy calculations. The results indicate the existence of two distinct distortions of the lattice around the vacancy with essentially the same formation energies at zero pressure, but, however, with different formation volumes. The effect of hydrostatic and biaxial stresses on the relative concentration of each distortion is discussed, suggesting experimental ways to investigate the crystalline structure around the single vacancy and its role as a mediator of atomic diffusion in silicon.



2013 ◽  
Vol 52 (34) ◽  
pp. 11996-12002 ◽  
Author(s):  
Xianhu Liu ◽  
Kun Dai ◽  
Xiaoqiong Hao ◽  
Guoqiang Zheng ◽  
Chuntai Liu ◽  
...  




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