Tavorite-FeSO4F as a potential cathode material for Mg ion batteries: a first principles calculation

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

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Change of Average and Local Crystal Structure and Electronic Structure of Li-Rich Solid Solution Cathode Material 0.4Li2MnO3-0.6LiMn1/3Ni1/3Co1/3O2 during Charge-Discharge Process Using First-Principles Calculations and Neutron Beam and Synchrotron X-Ray Sources

ECS Meeting Abstracts ◽

10.1149/ma2015-02/6/508 ◽

2015 ◽

Keyword(s):

Crystal Structure ◽

Solid Solution ◽

Electronic Structure ◽

Cathode Material ◽

First Principles ◽

Discharge Process ◽

First Principles Calculations ◽

X Ray ◽

Local Crystal Structure ◽

Charge Discharge

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Investigation on Average and Local Crystal Structures and Electronic Structure Change of Li-Rich Solid Solution Cathode Material 0.4Li2MnO3-0.6LiMn1/3Ni1/3Co1/3O2 during Charge-Discharge Process Using Neutron Beam and Synchrotron X-Ray Sources and First-Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2016-03/2/1007 ◽

2016 ◽

Keyword(s):

Solid Solution ◽

Electronic Structure ◽

Cathode Material ◽

Crystal Structures ◽

First Principles ◽

Structure Change ◽

Discharge Process ◽

First Principles Calculations ◽

X Ray ◽

Charge Discharge

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Pressure effects on mechanical and electronic properties of metallic C14 by first-principles calculation

International Journal of Modern Physics B ◽

10.1142/s0217979219501935 ◽

2019 ◽

Vol 33 (18) ◽

pp. 1950193

Author(s):

Yingjiao Zhou ◽

Qun Wei ◽

Bing Wei ◽

Ruike Yang ◽

Ke Cheng ◽

...

Keyword(s):

High Pressure ◽

Thermodynamic Properties ◽

First Principles ◽

Pressure Range ◽

Phonon Dispersion ◽

Elastic Anisotropy ◽

Acoustic Velocity ◽

Pressure Effects ◽

First Principles Calculation ◽

First Principles Calculations

The elastic constants and phonon dispersion of metallic C[Formula: see text] are calculated by first-principles calculations. The results show that the metallic C[Formula: see text] is mechanically and dynamically stable under high pressure. The variations of G/B ratio, Poisson’s ratio, elastic anisotropy, acoustic velocity and Debye temperature at the pressure range from 0 GPa to 100 GPa are analyzed. The results reveal that by adjusting the pressures the elastic anisotropy and thermodynamic properties could be improved for better applicability.

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Rate Theory Modeling of Irradiation-induced Phosphorus Segregation in FCC nickel Using First Principles Calculations

MRS Proceedings ◽

10.1557/proc-1125-r07-35 ◽

2008 ◽

Vol 1125 ◽

Author(s):

Ken-ichi Ebihara ◽

Masatake Yamaguchi ◽

Hideo Kaburaki ◽

Yutaka Nishiyama

Keyword(s):

First Principles ◽

Interstitial Site ◽

Theory Model ◽

First Principles Calculation ◽

Rate Theory ◽

Vacancy Mechanism ◽

First Principles Calculations ◽

Phosphorus Segregation ◽

Octahedral Interstitial Site ◽

P Distribution

ABSTRACTWe have evaluated phosphorus (P) segregation in ion-irradiated nickel (Ni) by the rate theory model incorporating the results of first principles calculations. We find from our first principles calculation that the transport of P via the rotation mode of a mixed-dumbbell is unlikely to occur, and the transport coefficient of phosphorus by the vacancy mechanism is much larger than that reported previously. On the basis of our first principles results, we have also proposed to include the effect of free migration of P via the octahedral interstitial site of FCC Ni crystal in the rate theory model. With all these renewed parameters, we have successfully obtained the P distribution in irradiated Ni, which is very close to experiment, by adjusting the effect of P transport by the vacancy mechanism.

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Adsorption of Methane on Pristine and Al-Doped Graphene: A Comparative Study via First-Principles Calculation

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.602-604.870 ◽

2012 ◽

Vol 602-604 ◽

pp. 870-873 ◽

Cited By ~ 15

Author(s):

Wei Zhao ◽

Qing Yuan Meng

Keyword(s):

Charge Transfer ◽

Binding Energy ◽

Comparative Study ◽

First Principles ◽

First Principles Calculation ◽

Pristine Graphene ◽

First Principles Calculations ◽

Graphene Surface ◽

Doped Graphene ◽

Adsorption Of Methane

The adsorption of methane (CH4) molecule on the pristine and Al-doped (4, 8) graphene was investigated via the first-principles calculations. The results demonstrated that, in comparison to the adsorption of a CH4molecule on the pristine graphene sheet, a relatively stronger adsorption was observed between the CH4molecule and Al-doped graphene with a shorter adsorption distance, larger binding energy and more charge-transfer from the graphene surface to the CH4molecule. Therefore, the Al-doped graphene can be expected to be a novel sensor for the detection of CH4molecules in future applications.

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First-principles calculation of 11B solid-state NMR parameters of boron-rich compounds I: the rhombohedral boron modifications and B12X2 (X = P, As, O)

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04061d ◽

2021 ◽

Vol 23 (1) ◽

pp. 470-486

Author(s):

Martin Ludwig ◽

Harald Hillebrecht

Keyword(s):

Solid State ◽

First Principles ◽

Solid State Nmr ◽

Magic Angle Spinning ◽

First Principles Calculation ◽

Magic Angle ◽

First Principles Calculations ◽

Nuclear Magnetic Resonance Spectra ◽

Angle Spinning ◽

Rhombohedral Boron

This study reports on solid-state nuclear magnetic resonance spectra under magic angle spinning conditions of the rhombohedral structures α-B and B12P2 together with parameter sets from first principles calculations on α-B and B12X2 (X = P, As, O).

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Abnormal diffusion behaviors of Cu atoms in van der Waals layered material MoS2

Journal of Materials Chemistry C ◽

10.1039/c9tc01626k ◽

2019 ◽

Vol 7 (20) ◽

pp. 6052-6058 ◽

Cited By ~ 9

Author(s):

Cai-Xin Zhang ◽

Qianze Li ◽

Li-Ming Tang ◽

Kaike Yang ◽

Jin Xiao ◽

...

Keyword(s):

First Principles ◽

Diffusion Rate ◽

Van Der Waals ◽

Layered Materials ◽

Layered Material ◽

First Principles Calculations ◽

Theory Analysis ◽

Metal Atoms ◽

Diffusion Behaviors ◽

Diffusion Properties

We investigated the diffusion properties of metal atoms in van der Waals layered materials using first-principles calculations combined with group theory analysis. We found that the diffusion rate of Cu in bulk MoS2 is much faster than other investigated metal atoms, whereas the diffusion rate of Cu in monolayer MoS2 is the slowest one among investigated systems.

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