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51

Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations

Xu, Weiwei, Han, Jiajia, Wang, Cuiping, Zhou, Yi, Wang, Yi, Kang, Yongwang, Wen, Bin, Liu, Xingjun, Liu, Zi-Kui

Journal:

Year:

2014

Language:

english

File:

PDF, 1.67 MB

english, 2014

52

Magnetic thermodynamics of fcc Ni from first-principles partition function approach

Shang, Shun-Li, Saal, James E., Mei, Zhi-Gang, Wang, Yi, Liu, Zi-Kui

Journal:

Journal of Applied Physics

Year:

2010

Language:

english

File:

PDF, 379 KB

english, 2010

53

Electronic structures of long periodic stacking order structures in Mg: A first-principles study

Wang, William Yi, Shang, Shun Li, Wang, Yi, Darling, Kristopher A., Kecskes, Laszlo J., Mathaudhu, Suveen N., Hui, Xi Dong, Liu, Zi-Kui

Journal:

Journal of Alloys and Compounds

Year:

2014

Language:

english

File:

PDF, 4.42 MB

english, 2014

54

First-Principles Study of Lattice Dynamics and Thermodynamics of TiO 2 Polymorphs

Mei, Zhi-Gang, Wang, Yi, Shang, Shun-Li, Liu, Zi-Kui

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 3.00 MB

english, 2011

55

Study

Wang, Yi, Nelson, Chris, Melville, Alexander, Winchester, Benjamin, Shang, Shunli, Liu, Zi-Kui, Schlom, Darrell G., Pan, Xiaoqing, Chen, Long-Qing

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 2.61 MB

english, 2013

56

Effects of Alloying Elements on Stacking Fault Energies and Electronic Structures of Binary Mg Alloys: A First-Principles Study

Wang, William Yi, Shang, Shun Li, Wang, Yi, Mei, Zhi-Gang, Darling, Kristopher A., Kecskes, Laszlo J., Mathaudhu, Suveen N., Hui, Xi Dong, Liu, Zi-Kui

Journal:

Materials Research Letters

Year:

2014

Language:

english

File:

PDF, 1.21 MB

english, 2014

57

Temperature-dependent elastic stiffness constants of α- and θ-Al 2 O 3 from first-principles calculations

Shang, Shun-Li, Zhang, Hui, Wang, Yi, Liu, Zi-Kui

Journal:

Journal of Physics Condensed Matter

Year:

2010

Language:

english

File:

PDF, 476 KB

english, 2010

58

and CeO

Wang, Yi, Zhang, Lei A., Shang, Shunli, Liu, Zi-Kui, Chen, Long-Qing

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 405 KB

english, 2013

59

Thermodynamic Properties of Co 3 O 4 and Sr 6 Co 5 O 15 from First-Principles

Saal, James E., Wang, Yi, Shang, ShunLi, Liu, Zi-Kui

Journal:

Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 1.42 MB

english, 2010

60

Reassessment of the Al–Mn system and a thermodynamic description of the Al–Mg–Mn system

Du, Yong, Wang, Jiong, Zhao, Jingrui, Schuster, Julius Clemens, Weitzer, Franz, Schmid-Fetzer, Rainer, Ohno, Munekazu, Xu, Honghui, Liu, Zi-kui, Shang, Shunli, Zhang, Wenqing

Journal:

International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde)

Year:

2007

Language:

english

File:

PDF, 741 KB

english, 2007

61

Anomalous phonon stiffening associated with the (111) antiphase boundary in L12 Ni3Al

Manga, Venkateswara Rao, Shang, Shun-Li, Wang, William Yi, Wang, Yi, Liang, Jiang, Crespi, Vincent H., Liu, Zi-Kui

Journal:

Acta Materialia

Year:

2015

Language:

english

File:

PDF, 1.87 MB

english, 2015

62

A first-principles scheme to phonons of high temperature phase: No imaginary modes for cubic SrTiO[sub 3]

Wang, Yi, Saal, James E., Mei, Zhigang, Wu, Pingping, Wang, Jianjun, Shang, Shunli, Liu, Zi-Kui, Chen, Long-Qing

Journal:

Applied Physics Letters

Year:

2010

Language:

english

File:

PDF, 439 KB

english, 2010

63

YPHON: A package for calculating phonons of polar materials

Wang, Yi, Chen, Long-Qing, Liu, Zi-Kui

Journal:

Computer Physics Communications

Year:

2014

Language:

english

File:

PDF, 1.34 MB

english, 2014

64

Cation Disorder Regulation by Microstate Configurational Entropy in Photovoltaic Absorber Materials Cu 2 ZnSn(S,Se) 4

Shang, ShunLi, Wang, Yi, Lindwall, Greta, Kelly, Neal R., Anderson, Tim J., Liu, Zi-Kui

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 984 KB

english, 2014

65

Mixed-space approach for calculation of vibration-induced dipole-dipole interactions

Wang, Yi, Shang, Shunli, Liu, Zi-Kui, Chen, Long-Qing

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 317 KB

english, 2012

66

Thermodynamic fluctuations between magnetic states from first-principles phonon calculations: The case of bcc Fe

Shang, Shun-Li, Wang, Yi, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 220 KB

english, 2010

67

-rhombohedral boron

Shang, Shunli, Wang, Yi, Arroyave, Raymundo, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007

68

Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni[sub 3]Al

Manga, Venkateswara Rao, Saal, James E., Wang, Yi, Crespi, Vincent H., Liu, Zi-Kui

Journal:

Journal of Applied Physics

Year:

2010

Language:

english

File:

PDF, 676 KB

english, 2010

69

Lattice dynamics and anomalous bonding in rhombohedral As: First-principles supercell method

Shang, Shunli, Wang, Yi, Zhang, Hui, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 196 KB

english, 2007

70

Enhanced electrochemical performance of a novel Li4Ti5O12 composite as anode material for lithium-ion battery in a broad voltage window

Yi, Ting-Feng, Fang, Zi-Kui, Deng, Li, Wang, Lei, Xie, Ying, Zhu, Yan-Rong, Yao, Jin-Han, Dai, Changsong

Journal:

Ceramics International

Year:

2015

Language:

english

File:

PDF, 996 KB

english, 2015

71

Thermal Expansion Anomaly Regulated by Entropy

Liu, Zi-Kui, Wang, Yi, Shang, ShunLi

Journal:

Scientific Reports

Year:

2014

Language:

english

File:

PDF, 560 KB

english, 2014

72

Thermodynamics of multiferroic BiFeO[sub 3]: Applications for the deposition of BiFeO[sub 3] thin films

Mei, Zhi-Gang, Shang, ShunLi, Wang, Yi, Liu, Zi-Kui

Journal:

Applied Physics Letters

Year:

2011

Language:

english

File:

PDF, 348 KB

english, 2011

73

: A first-principles study

Wang, Jianchuan, Du, Yong, Xu, Honghui, Jiang, Chao, Kong, Yi, Sun, Lixian, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 856 KB

english, 2011

74

Diffusion of hydrogen vacancy in Na[sub 3]AlH[sub 6]

Wang, Jianchuan, Du, Yong, Xu, Honghui, Sun, Lixian, Liu, Zi-kui

Journal:

Applied Physics Letters

Year:

2009

Language:

english

File:

PDF, 505 KB

english, 2009

75

Low energy structures of lithium-ion battery materials Li(MnxNixCo1−2x)O2 revealed by first-principles calculations

Shang, ShunLi, Wang, Yi, Wang, William Y., Fang, Huazhi, Liu, Zi-Kui

Journal:

Applied Physics Letters

Year:

2013

Language:

english

File:

PDF, 1.23 MB

english, 2013

76

Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles

Wang, Yi, Saal, James E., Wang, Jian-Jun, Saengdeejing, Arkapol, Shang, Shun-Li, Chen, Long-Qing, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 200 KB

english, 2010

77

Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin

Mei, Zhi-Gang, Shang, ShunLi, Wang, Yi, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 374 KB

english, 2009

78

Impact of W on structural evolution and diffusivity of Ni–W melts: an ab initio molecular dynamics study

Wang, William Yi, Shang, Shun Li, Wang, Yi, Fang, Hua Zhi, Mathaudhu, Suveen N., Hui, Xi Dong, Liu, Zi-Kui

Journal:

Journal of Materials Science

Year:

2015

Language:

english

File:

PDF, 4.04 MB

english, 2015

79

Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in

Fang, Huazhi, Wang, Yi, Shang, Shunli, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 673 KB

english, 2015

80

Magnetic phase transformations of face-centered cubic and hexagonal close-packed Co at zero Kelvin

Saal, James E, Shang, ShunLi, Wang, Yi, Liu, Zi-Kui

Journal:

Journal of Physics Condensed Matter

Year:

2010

Language:

english

File:

PDF, 377 KB

english, 2010

81

A first-principles study of structure, elasticity and thermal decomposition of Ti1−xTMxN alloys (TM=Y, Zr, Nb, Hf, and Ta)

Ou, Pengfei, Wang, Jiong, Shang, Shunli, Chen, Li, Du, Yong, Liu, Zi-Kui, Zheng, Feng

Journal:

Surface and Coatings Technology

Year:

2015

Language:

english

File:

PDF, 1.21 MB

english, 2015

82

Alloying effects of Ta on the mechanical properties of γ’ Co3(Al, W): A first-principles study

Xu, Weiwei, Wang, Yi, Wang, Cuiping, Liu, Xingjun, Liu, Zi-Kui

Journal:

Scripta Materialia

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

83

Bonding charge density from atomic perturbations

Wang, Yi, Wang, William Yi, Chen, Long-Qing, Liu, Zi-Kui

Journal:

Journal of Computational Chemistry

Year:

2015

Language:

english

File:

PDF, 916 KB

english, 2015

84

Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study

Shang, ShunLi, Wang, Yi, Guan, Pinwen, Wang, William Y., Fang, Huazhi, Anderson, Tim, Liu, Zi-Kui

Journal:

Journal of Materials Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.42 MB

english, 2015

85

An Optimal Double Inequality between Seiffert and Geometric Means

Chu, Yu-Ming, Wang, Miao-Kun, Wang, Zi-Kui

Journal:

Journal of Applied Mathematics

Year:

2011

Language:

english

File:

PDF, 129 KB

english, 2011

86

A Sharp Double Inequality between Harmonic and Identric Means

Chu, Yu-Ming, Wang, Miao-Kun, Wang, Zi-Kui

Journal:

Abstract and Applied Analysis

Year:

2011

Language:

english

File:

PDF, 143 KB

english, 2011

87

Nano-sized Superlattice Clusters Created by Oxygen Ordering in Mechanically Alloyed Fe Alloys

Hu, Yong-Jie, Li, Jing, Darling, Kristopher A., Wang, William Y., VanLeeuwen, Brian K., Liu, Xuan L., Kecskes, Laszlo J., Dickey, Elizabeth C., Liu, Zi-Kui

Journal:

Scientific Reports

Year:

2015

Language:

english

File:

PDF, 1.32 MB

english, 2015

88

Phase transformation in Ti–48Al–6Nb porous alloys and its influence on pore properties

Wang, Fan, Liang, Yongfeng, Shang, Shunli, Liu, Zi-Kui, Lin, Junpin

Journal:

Materials & Design

Year:

2015

Language:

english

File:

PDF, 2.46 MB

english, 2015

89

Mechanical properties and spinodal decomposition of TixAl1−x−yZryN coatings

Wang, Aijun, He, Mingzhi, Zhang, Rui, Du, Yong, Chen, Deliang, Fan, Bingbing, Shang, Shun-Li, Liu, Zi-Kui

Journal:

Physics Letters A

Year:

2015

Language:

english

File:

PDF, 1.00 MB

english, 2015

90

Strain-induced dimensionality crossover of precursor modulations in Ni2MnGa

Nie, Zhihua, Wang, Yandong, Shang, Shunli, Zeng, Qiaoshi, Ren, Yang, Liu, Dongmei, Yang, Wenge, Wang, Yi, Liu, Zi-Kui

Journal:

Applied Physics Letters

Year:

2015

Language:

english

File:

PDF, 2.05 MB

english, 2015

91

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

Wang, William Yi, Shang, Shun Li, Wang, Yi, Kim, Hongyeun, Darling, Kristopher A., Kecskes, Laszlo J., Mathaudhu, Suveen N., Hui, Xi Dong, Liu, Zi-Kui

Journal:

Year:

2015

Language:

english

File:

PDF, 3.93 MB

english, 2015

92

First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M 23 C 6 (M = Fe, Cr) compounds

Han, J J, Wang, C P, Liu, X J, Wang, Y, Liu, Zi-Kui

Journal:

Journal of Physics Condensed Matter

Year:

2012

Language:

english

File:

PDF, 1.10 MB

english, 2012

93

Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

Zhou, Bi-Cheng, Shang, Shun-Li, Wang, Yi, Liu, Zi-Kui

Journal:

Acta Materialia

Year:

2016

Language:

english

File:

PDF, 1.67 MB

english, 2016

94

Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM = Cr, Ni, Ta and Zr) alloys

Wang, William Yi, Shang, Shun Li, Wang, Yi, Hu, Yong Jie, Darling, Kristopher A., Kecskes, Laszlo J., Mathaudhu, Suveen N., Hui, Xi Dong, Liu, Zi-Kui

Journal:

Materials Chemistry and Physics

Year:

2015

Language:

english

File:

PDF, 3.28 MB

english, 2015

95

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

Shang, Shun-Li, Zhou, Bi-Cheng, Wang, William Y., Ross, Austin J., Liu, Xuan L., Hu, Yong-Jie, Fang, Hua-Zhi, Wang, Yi, Liu, Zi-Kui

Journal:

Acta Materialia

Year:

2016

Language:

english

File:

PDF, 4.74 MB

english, 2016

96

Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles

Zhou, Bi-Cheng, Shang, Shun-Li, Wang, Yi, Liu, Zi-Kui

Journal:

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

97

[P8] Effects of alloying elements on the stacking fault energies of dilute Al-based alloys

Gao, Qiannan, Shang, Shunli, Wang, Jiong, Wang, Jianchuan, Du, Yong, Liu, Zi-Kui

Journal:

Year:

2015

Language:

english

File:

PDF, 49 KB

english, 2015

98

[P3] Effects of doping Ta on the ideal strength of γ’ Co3(Al, W) phase: A first principles study

Xu, Weiwei, Wang, Yi, Wang, Cuiping, Liu, Xingjun, Liu, Zi-Kui

Journal:

Year:

2015

Language:

english

File:

PDF, 55 KB

english, 2015

99

A first-principles study of diffusion coefficients of alloying elements in dilute α-Ti alloys

Xu, Wei Wei, Shang, ShunLi, Zhou, Bi Cheng, Wang, Yi, Chen, Li Jie, Wang, Cuiping, Liu, Xingjun, Liu, Zi-Kui

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 3.47 MB

english, 2016

100

C15 NbCr2 Laves phase with mechanical properties beyond Pugh’s criterion

Long, Qianxin, Nie, Xiaowu, Shang, Shun-Li, Wang, Jianchuan, Du, Yong, Jin, Zhanpeng, Liu, Zi-Kui

Journal:

Computational Materials Science

Year:

2016

Language:

english

File:

PDF, 742 KB

english, 2016