First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites

2018 ◽  
Vol 122 (24) ◽  
pp. 12880-12891 ◽  
Author(s):  
Hanjun Fang ◽  
Rohan Awati ◽  
Salah E. Boulfelfel ◽  
Peter I. Ravikovitch ◽  
David S. Sholl
Keyword(s):  
First Principles ◽  
Force Fields ◽  
Ch4 Adsorption ◽  
And Diffusion

Ru Passivated and Ru Doped e-TaN surfaces as Combined Barrier and Liner Material for Copper Interconnects: A First Principles Study

2018 ◽  
Author(s):  
Suresh Natarajan ◽  
Cara-Lena Nies ◽  
Michael Nolan
Keyword(s):  
First Principles ◽  
Film Growth ◽  
Early Stage ◽  
Copper Interconnects ◽  
Liner Material ◽  
Critical Dimensions ◽  
Industry Standard ◽  
Cu Film ◽  
Improved Performance ◽  
And Diffusion

<div>As the critical dimensions of transistors continue to be scaled down to facilitate improved performance and device speeds, new ultrathin materials that combine diffusion barrier and seed/liner properties are needed for copper interconnects at these length scales. Ideally, to facilitate coating of high aspect ratio structures, this alternative barrier+liner material should only consist of one or as few layers as possible. We studied TaN, the current industry standard for Cu diffusion barriers, and Ru, which is a</div><div>suitable liner material for Cu electroplating, to explore how combining these two materials in a barrier+liner material influences the adsorption of Cu atoms in the early stage of Cu film growth. To this end, we carried out first-principles simulations of the adsorption and diffusion of Cu adatoms at Ru-passivated and Ru-doped e-TaN(1 1 0) surfaces. For comparison, we also studied the behaviour of Cu and Ru adatoms at the low index surfaces of e-TaN, as well as the interaction of Cu adatoms with the (0 0 1) surface of hexagonal Ru. Our results confirm the barrier and liner properties of TaN and Ru, respectively while also highlighting the weaknesses of both materials. Ru passivated TaN was found to have improved binding with Cu adatoms as compared to the bare TaN and Ru surfaces.</div><div>On the other hand, the energetic barrier for Cu diffusion at Ru passivated TaN surface was lower than at the bare TaN surface which can promote Cu agglomeration. For Ru-doped TaN however, a decrease in Cu binding energy was found in addition to favourable migration of the Cu adatoms toward the doped Ru atom and unfavourable migration away from it or into the bulk. This suggests that Ru doping sites in the TaN surface can act as nucleation points for Cu growth with high migration barrier preventing agglomeration and allow electroplating of Cu. Therefore Ru-doped TaN is proposed as a candidate for a combined barrier+liner material with reduced thickness.</div>

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

scholarly journals First principles DFT study of interstitial hydrogen and oxygen atoms in the MAX phase Ti2AlN

RSC Advances ◽  
2017 ◽  
Vol 7 (60) ◽  
pp. 37852-37857 ◽  
Author(s):  
Francesco Colonna ◽  
Christian Elsässer
Keyword(s):  
Ab Initio ◽  
Corrosion Protection ◽  
First Principles ◽  
Dft Study ◽  
Max Phase ◽  
Oxygen Absorption ◽  
Protection Potential ◽  
And Diffusion ◽  
Interstitial Hydrogen ◽  
Oxygen Atoms

We model hydrogen and oxygen absorption and diffusion in Ti2AlN via ab initio simulations to assess its corrosion protection potential.

Investigating behaviours of hydrogen in a tungsten grain boundary by first principles: from dissolution and diffusion to a trapping mechanism

2010 ◽  
Vol 50 (2) ◽  
pp. 025016 ◽  
Author(s):  
Hong-Bo Zhou ◽  
Yue-Lin Liu ◽  
Shuo Jin ◽  
Ying Zhang ◽  
G.-N. Luo ◽  
...  
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Trapping Mechanism ◽  
And Diffusion

Adsorption and Diffusion of Lithium and Sodium on Defective Rhenium Disulfide: A First Principles Study

2018 ◽  
Vol 10 (6) ◽  
pp. 5373-5384 ◽  
Author(s):  
Sankha Mukherjee ◽  
Avinav Banwait ◽  
Sean Grixti ◽  
Nikhil Koratkar ◽  
Chandra Veer Singh
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
And Diffusion
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