Understanding and manipulating the intrinsic point defect in α-MgAgSb for higher thermoelectric performance

2016 ◽  
Vol 4 (43) ◽  
pp. 16834-16840 ◽  
Author(s):  
Zihang Liu ◽  
Huiyuan Geng ◽  
Jun Mao ◽  
Jing Shuai ◽  
Ran He ◽  
...  
Keyword(s):  
Point Defect ◽  
First Principles ◽  
Thermoelectric Performance ◽  
Intrinsic Point Defect ◽  
First Principles Calculations ◽  
Recovery Effect ◽  
Hot Press ◽  
Defect Engineering ◽  
Press Temperature

Thorough first-principles calculations reveal that an Ag vacancy is the dominant intrinsic point defect in α-MgAgSb. Point-defect engineering can be realized via rationally controlling the hot press temperature due to the recovery effect.

First-principles Investigations of Point Defect Behavior and Elastic Properties of TiNi Based Alloys

2008 ◽  
Vol 1128 ◽  
Author(s):  
Jian-min Lu ◽  
Qing-miao Hu ◽  
Rui Yang
Keyword(s):  
Elastic Modulus ◽  
Point Defect ◽  
First Principles ◽  
Binary Phase Diagram ◽  
Orbital Method ◽  
Intrinsic Point Defect ◽  
First Principles Calculations ◽  
Potential Approximation ◽  
Early Transition Metal ◽  
Defect Behavior

AbstractFirst-principles calculations by the use of a plane-wave pseudopotential method are performed to investigate intrinsic point defect behavior in TiNi. The results show that TiNi is an antisite type intermetallic compound. The calculated interaction energies between the point defects demonstrate that Ti antisites are attractive to each other whereas Ni antisites are mutually repulsive. The attraction between Ti antisites indicates that excess Ti in TiNi may agglomerate so that a Ti-rich phase can easily precipitate. The repulsion between Ni antisites implies that the excess Ni is of certain solubility in TiNi. This result explains well the asymmetric feature of TiNi field on the binary phase diagram. In order to understand the correlation between the composition dependent elastic modulus and martensitic transformation (MT) temperature, the elastic moduli critical to MT, i.e., c′ and c44, are calculated as a function of the composition of the off-stoichiometric TiNi and a series of ternary TiNi-X alloys, by the use of exact muffin-tin orbital method in combination with coherent potential approximation. It turns out that, generally speaking, the early transition metal (TM) alloying elements in the periodic table increase c′ but decrease c44; the middle ones increase both c′ and c44, whereas the late ones decrease c′ but increase c44. An examination of the theoretical composition dependent elastic modulus and the experimental MT temperature shows that the MT temperature is more sensitive to the variation of c44 than to that of c′.

scholarly journals Anion ordering and vacancy defects in niobium perovskite oxynitrides

2021 ◽  
Vol 2 (7) ◽  
pp. 2398-2407
Author(s):  
Joshua J. Brown ◽  
Youxiang Shao ◽  
Zhuofeng Ke ◽  
Alister J. Page
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Vacancy Defects ◽  
The Stability

First-principles calculations predict the stability and mobility of vacancy defects in niobium perovskite oxynitrides, aiding defect engineering for enhanced photocatalysis.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

2020 ◽  
Vol 22 (17) ◽  
pp. 9677-9684 ◽  
Author(s):  
Mehdi Ghambarian ◽  
Zahra Azizi ◽  
Mohammad Ghashghaee
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Functional Theory ◽  
Remarkable Improvement ◽  
Black Phosphorene ◽  
First Time ◽  
Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

First-principles calculations and high thermoelectric performance of La–Nb doped SrTiO3 ceramics

2019 ◽  
Vol 7 (1) ◽  
pp. 236-247 ◽  
Author(s):  
Yan Li ◽  
Qing-Yu Hou ◽  
Xiao-Huan Wang ◽  
Hui-Jun Kang ◽  
Xinba Yaer ◽  
...  
Keyword(s):  
High Temperature ◽  
Thermoelectric Material ◽  
First Principles ◽  
Waste Heat ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
High Temperature Application ◽  
Temperature Application ◽  
Electrical Generation ◽  
Srtio3 Ceramics

SrTiO3 is a promising thermoelectric material for high temperature application of waste heat electrical generation.

scholarly journals High thermoelectric performance of the distorted bismuth(110) layer

2016 ◽  
Vol 18 (26) ◽  
pp. 17373-17379 ◽  
Author(s):  
L. Cheng ◽  
H. J. Liu ◽  
J. Zhang ◽  
J. Wei ◽  
J. H. Liang ◽  
...  
Keyword(s):  
Transport Equation ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Boltzmann Transport Equation ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Boltzmann Transport

The thermoelectric properties of the distorted bismuth(110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons.

Theoretical Considerations for Finding New Thermoelectric Materials

2001 ◽  
Vol 691 ◽  
Author(s):  
David J. Singh
Keyword(s):  
Transport Properties ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Theoretical Considerations

ABSTRACTThis paper reviews the connections between the transport properties underlying the thermoelectric performance of a material and microscopic quantities, particularly as they may be obtained from first principles calculations. These are illustrated using examples from work on skutterudites. The results are used to suggest yet to be explored avenues for achieving higher thermoelectric performance within this class of materials.

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