Role of Interlayer Distance on Cationic Diffusion of Nickel-Based Honeycomb Layered Tellurates

Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a refined set of inter-atomic potential parameters of A2Ni2TeO6 (where A = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the interatomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger interlayer distances. The simulations further demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K2Ni2TeO6 and Na2Ni2TeO6 relative to Li2Ni2TeO6. Whence, our findings connect a wider bottleneck along the cationic diffusion channel within frameworks comprised of larger mobile cations to the improved cationic diffusion experimentally observed in honeycomb layered oxides.

Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

10.26434/chemrxiv.13522076.v2 ◽

2021 ◽

Author(s):

Kartik Sau ◽

Tamio Ikeshoji ◽

Godwill Mbiti Kanyolo ◽

Titus Masese

Keyword(s):

Performance Enhancement ◽

Interatomic Potential ◽

Theoretical Studies ◽

Layered Oxides ◽

Ionic Radii ◽

Diffusion Channel ◽

Exponential Increase ◽

Potential Parameters ◽

Insight Into

Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a refined set of inter-atomic potential parameters of A2Ni2TeO6 (where A = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the interatomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger interlayer distances. The simulations further demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K2Ni2TeO6 and Na2Ni2TeO6 relative to Li2Ni2TeO6. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we explicitly study the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.

Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

10.26434/chemrxiv.13522076.v4 ◽

2021 ◽

Author(s):

Kartik Sau ◽

Tamio Ikeshoji ◽

Godwill Mbiti Kanyolo ◽

Titus Masese

Keyword(s):

Performance Enhancement ◽

Interatomic Potential ◽

Layered Oxides ◽

Ionic Radii ◽

Diffusion Channel ◽

Atomic Potential ◽

Exponential Increase ◽

Potential Parameters ◽

Insight Into

Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of A2Ni2TeO6 (where A = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the inter-atomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger inter-layer distances. The simulations demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K2Ni2TeO6 and Na2Ni2TeO6 relative to Li2Ni2TeO6. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we elucidate the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.

Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

10.26434/chemrxiv.13522076.v3 ◽

2021 ◽

Author(s):

Kartik Sau ◽

Tamio Ikeshoji ◽

Godwill Mbiti Kanyolo ◽

Titus Masese

Keyword(s):

Performance Enhancement ◽

Interatomic Potential ◽

Layered Oxides ◽

Ionic Radii ◽

Diffusion Channel ◽

Atomic Potential ◽

Exponential Increase ◽

Potential Parameters ◽

Insight Into

Although the fascinatingly rich crystal chemistry of honeycomb layered oxides has been accredited as the propelling force behind their remarkable electrochemistry, the atomistic mechanisms surrounding their operations remain unexplored. Thus, herein, we present an extensive molecular dynamics study performed systematically using a reliable set of inter-atomic potential parameters of A2Ni2TeO6 (where A = Li, Na, and K). We demonstrate the effectiveness of the Vashishta-Rahman form of the inter-atomic potential in reproducing various structural and transport properties of this promising class of materials and predict an exponential increase in cationic diffusion with larger inter-layer distances. The simulations demonstrate the correlation between broadened inter-layer (inter-slab) distances associated with the larger ionic radii of K and Na compared to Li and the enhanced cationic conduction exhibited in K2Ni2TeO6 and Na2Ni2TeO6 relative to Li2Ni2TeO6. Whence, our findings connect lower potential energy barriers, favourable cationic paths and wider bottleneck size along the cationic diffusion channel within frameworks (comprised of larger mobile cations) to the improved cationic diffusion experimentally observed in honeycomb layered oxides. Furthermore, we elucidate the role of inter-layer distance and cationic size in cationic diffusion. Our theoretical studies reveal the dominance of inter-layer distance over cationic size, a crucial insight into the further performance enhancement of honeycomb layered oxides.

Molecular Dynamics Simulation of Chemo-Mechanical Grinding (CMG) by Controlling Interatomic Potential Parameters to Imitate Chemical Reaction

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.76-78.82 ◽

2009 ◽

Vol 76-78 ◽

pp. 82-87

Author(s):

Jun Shimizu ◽

Li Bo Zhou ◽

Takeyuki Yamamoto

Keyword(s):

Molecular Dynamics ◽

Simulation Model ◽

Interatomic Potential ◽

Dynamics Simulation ◽

Mechanical Grinding ◽

Abrasive Wheel ◽

Abrasive Grain ◽

Surface Damages ◽

This paper reports a molecular dynamics simulation of chemo-mechanical grinding (CMG) of silicon wafer by controlling the interatomic potential parameters to imitate the chemo-mechanical or mechano-chemical reactions between an abrasive grain and a Si wafer. Some comparisons between diamond grinding and CMG were made by using the proposed simulation model. From the simulation results, reductions of surface damages, wears of abrasive grain and scratching forces in CMG were confirmed to be same as observed in actual experiments by a CeO2 abrasive wheel, and the availability of proposed simulation model was verified.

Molecular Dynamics Simulation of Chemical Reaction Assisted Grinding of Silicon Wafer by Controlling Interatomic Potential Parameters

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2010.1599 ◽

2010 ◽

Vol 7 (10) ◽

pp. 2165-2170 ◽

Cited By ~ 2

Author(s):

Jun Shimizu ◽

Libo Zhou ◽

Takeyuki Yamamoto

Keyword(s):

Molecular Dynamics ◽

Silicon Wafer ◽

Chemical Reaction ◽

Interatomic Potential ◽

Dynamics Simulation ◽

Molecular dynamics simulation of thermodynamic and thermal transport properties of strontium titanate with improved potential parameters

Computational Materials Science ◽

10.1016/j.commatsci.2012.03.027 ◽

2012 ◽

Vol 60 ◽

pp. 123-129 ◽

Cited By ~ 9

Author(s):

Wen Fong Goh ◽

Tiem Leong Yoon ◽

Sohail Aziz Khan

Keyword(s):

Molecular Dynamics ◽

Transport Properties ◽

Strontium Titanate ◽

Thermal Transport ◽

Dynamics Simulation ◽

Thermal Transport Properties ◽

Interatomic potential parameters for molecular dynamics simulation of crystals in the system K2O-Na2O-CaO-MgO-Al2O3-SiO2.

Mineralogical Journal ◽

10.2465/minerj.20.189 ◽

1998 ◽

Vol 20 (4) ◽

pp. 189-194 ◽

Cited By ~ 16

Author(s):

Akira MIYAKE

Keyword(s):

Molecular Dynamics ◽

Interatomic Potential ◽

Dynamics Simulation ◽

New interatomic potential parameters for molecular dynamics simulations of rare-earth (RE = La, Y, Lu, Sc) aluminosilicate glass structures: exploration of RE3+ field-strength effects

Physical Chemistry Chemical Physics ◽

10.1039/c3cp51726h ◽

2013 ◽

Vol 15 (36) ◽

pp. 15041 ◽

Cited By ~ 20

Author(s):

Kirill Okhotnikov ◽

Baltzar Stevensson ◽

Mattias Edén

Keyword(s):

Molecular Dynamics ◽

Rare Earth ◽

Field Strength ◽

Molecular Dynamics Simulations ◽

Interatomic Potential ◽

Aluminosilicate Glass ◽

Dynamics Simulations ◽

Ring Mechanism of Fast Na+Ion Transport in Na2LiFeTeO6: Insight from MolecularDynamics Simulation

10.26434/chemrxiv-2021-s79hz ◽

2021 ◽

Author(s):

Kartik Sau ◽

Tamio Ikeshoji

Keyword(s):

Molecular Dynamics ◽

Diffusion Mechanism ◽

Layered Oxides ◽

Ion Distribution ◽

Theoretical Simulation ◽

Solid State Battery ◽

Ring Mechanism ◽

Dynamics Simulations ◽

Fast Ion ◽

Honeycomb layered oxides have attracted recent attention because of their rich crystal chemistry. However, the atomistic mechanisms of cationic transport in these structures remain vastly unexplored. Herein, we perform an extensive, systematic molecular dynamics study on Na2LiFeTeO6 using combined force-field and first-principles-based molecular dynamics simulations. We use are fined set of inter-atomic potential parameters of a previously reported potential model that represents various structural and transport properties of this recently reported promising material for all-solid-state battery applications. The present simulation study elucidates the roles of octahedral ordering and entropic contributions in Na+-ion distribution in the ab-plane. Our theoretical simulation also develops a ring-like atomistic diffusion mechanism and relevant atomistic energy barriers that help to understand the origin of fast ion conduction in honeycomb layered oxides.