First Principles Study on Structural and Electronic Properties of LiFeSO4F Cathode Material for Lithium Ion Batteries

2015 ◽  
Vol 1107 ◽  
pp. 508-513 ◽  
Author(s):  
Fadhlul Wafi Badrudin ◽  
Mohd Sazwan Affendi Rasiman ◽  
M.F.M. Taib ◽  
Nur Hafiz Hussin ◽  
Oskar Hasdinor Hassan ◽  
...  
Keyword(s):  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
First Principles ◽  
Bond Order ◽  
Lithium Ion ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Structural And Electronic Properties ◽  
Electronic And Structural Properties

One of the fluorosulphate family cathode materials viz. LiFeSO4F is investigated by means of first principle calculation. The effects of lithium extraction on the electronic and structural properties in lithiated and delithiated phases were studied. It can be noted that the iono-covalency particularly in the M-X bond (M=transition metal, X= ligand) has played an important role to determine the redox potential instead of electronegativity. Therefore, the bond length (BL) and bond order (BO) are calculated to depict the ionic and covalent characters of the materials.

Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

2012 ◽  
Vol 14 (24) ◽  
pp. 8678 ◽  
Author(s):  
Sai Cheong Chung ◽  
Prabeer Barpanda ◽  
Shin-ichi Nishimura ◽  
Yuki Yamada ◽  
Atsuo Yamada
Keyword(s):  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
Computational Study ◽  
Lithium Ion ◽  
First Principle

Nb-C Alloyed Layer Prepared on TiAl Alloys by Plasma Treatments and its First-Principles Investigation

2011 ◽  
Vol 399-401 ◽  
pp. 1903-1908
Author(s):  
Xiao Ping Liu ◽  
Pei Lin Ce ◽  
Zhen Xia Wang ◽  
Zhi Yong He
Keyword(s):  
First Principles ◽  
First Principle ◽  
Alloyed Layer ◽  
Tial Alloys ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Forming Mechanism ◽  
Plasma Treatments ◽  
Depth Increase ◽  
Nb Alloying

A Nb-C alloyed layer formed on TiAl by plasma Nb alloying followed by carburization was investigated. The alloyed layer was characterized using SEM, TEM, XRD and GDS. Effects of Nb alloying and the carburizing atmosphere on microstructure of Nb-C alloyed layers were analyzed. The forming mechanism of the Nb-C alloyed layer was verified using first-principle calculation. The results reveal that the Nb-C alloyed layer is composed of NbC and Nb2C. An addition of niobium in TiAl accelerates the diffusion of carbon atoms in the Nb-alloyed layer, leading to a thicker alloyed layer with higher carbon content. The carbon concentration and diffusing depth increase with methane gas. First-principle calculation shows that the forming energy of Nb-C duplex-treated TiAl is lower than those of single carburized TiAl and Nb-alloyed TiAl.

The dependence of elastic properties of Cr2AC(A = Al, Ge) compounds on pressure by First-principle calculation

2018 ◽  
Vol 32 (28) ◽  
pp. 1850317 ◽  
Author(s):  
Ya Ping Shao ◽  
Weidong Ling ◽  
JiZheng Duan ◽  
Yang Yang ◽  
Xin Jiang ◽  
...  
Keyword(s):  
First Principles ◽  
Mechanical Stability ◽  
Extreme Environments ◽  
First Principle ◽  
Max Phases ◽  
Compression Behavior ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Shear Moduli ◽  
Young’S Moduli

MAX phases captured attention ever since they were synthesized. They are suited for different applications, especially in high-temperature and extreme environments. So knowledge of mechanical properties is essential for our applications of MAX phases in different situations. Cr2AC (A = Al, Ge) compounds belong to M2AX phases. But, few of their physical properties have been studied. This work demonstrated the compression behavior of Cr2AC (A = Al, Ge) by first-principles method. The elastic constants were calculated in the range of 0–50 GPa, it is shown that they satisfy the requirement of mechanical stability. The values of bulk moduli, shear moduli, Young’s moduli, Possion’s ratio and Lame’s constant were calculated. We also studied brittleness/ductility of Cr2AC(A = Al, Ge). For the more, we studied the dependence of a/a0, c/c0 and bulk moduli on the pressure below 50 GPa. In the end, we calculated the Mulliken bond overlap and theoretical hardness. We also discussed the bonding and antibonding.

scholarly journals The first principle calculation of improving p-type characteristics of BxAl1-xN

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Zhengqian Lu ◽  
Fang Wang ◽  
Yuhuai Liu
Keyword(s):  
First Principles ◽  
Hole Concentration ◽  
First Principles Calculation ◽  
Semiconductor Materials ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Inhibition Effect ◽  
Deep Ultraviolet ◽  
P Type

AbstractAlN is one of the third-generation semiconductor materials with wide application prospects due to its 6.2 eV band gap. In the application of semiconductor deep ultraviolet lasers, progress is slow due to the difficulty in obtaining p-type AlN with good performance. In this paper, the commonly used way of Mg directly as AlN dopant is abandoned, the inhibition effect of the B component on self-compensation of AlN crystal was studied. The improvement of self-compensation performance of AlN crystal by B component is studied by first principles calculation. The results show that the addition of B component can increase the hole concentration of AlN, which is conducive to the formation of p-type AlN.

New insight into Li/Ni disorder in layered cathode materials for lithium ion batteries: a joint study of neutron diffraction, electrochemical kinetic analysis and first-principles calculations

2017 ◽  
Vol 5 (4) ◽  
pp. 1679-1686 ◽  
Author(s):  
Enyue Zhao ◽  
Lincan Fang ◽  
Minmin Chen ◽  
Dongfeng Chen ◽  
Qingzhen Huang ◽  
...  
Keyword(s):  
Neutron Diffraction ◽  
Lithium Ion Batteries ◽  
Cathode Materials ◽  
First Principles ◽  
Lithium Ion ◽  
Layered Materials ◽  
First Principles Calculations ◽  
Layered Cathode Materials ◽  
Joint Study ◽  
Insight Into

The clarity of relationship between structure and electrochemical properties of layered materials possesses important guiding significance.

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