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1

Integrated computational materials engineering for advanced materials: A brief review

Yi Wang, William, Li, Jinshan, Liu, Weimin, Liu, Zi-Kui

Journal:

Computational Materials Science

Year:

2019

Language:

english

File:

PDF, 6.19 MB

english, 2019

2

[P6] Effects of alloying elements on elastic properties of Al by first-principles calculations

Wang, Jiong, Du, Yong, Shang, Shun-Li, Liu, Zi-Kui, Li, Yiwei

Journal:

Year:

2015

Language:

english

File:

PDF, 72 KB

english, 2015

3

Coarsening kinetics of γ′ precipitates in the Ni–Al–Mo system

Tao Wang, Guang Sheng, Zi-Kui Liu, Long-Qing Chen

Journal:

Acta Materialia

Year:

2008

Language:

english

File:

PDF, 614 KB

english, 2008

4

Modeling of lattice parameter in the Ni-Al system

Tao Wang, Jingzhi Zhu, Longqing Chen, Zi-Kui Liu, Rebecca A. Mackay

Journal:

Metallurgical and Materials Transactions A

Year:

2004

Language:

english

File:

PDF, 181 KB

english, 2004

5

Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System

Shihuai Zhou, Yi Wang, Frank G. Shi, Ferdinand Sommer, Long-Qing Chen, Zi-Kui Liu, Ralph E. Napolitano

Journal:

Journal of Phase Equilibria and Diffusion

Year:

2007

Language:

english

File:

PDF, 411 KB

english, 2007

6

A thermodynamic description of the Al–Fe–Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments

Yong Du, Julius Clemens Schuster, Zi-Kui Liu, Rongxiang Hu, Philip Nash, Weihua Sun, Weiwei Zhang, Jiong Wang, Lijun Zhang, Chengying Tang, Zhijun Zhu, Shuhong Liu, Yifang Ouyang, Wenqing Zhang, Natal

Journal:

Year:

2008

Language:

english

File:

PDF, 818 KB

english, 2008

7

First-principles study of binary special quasirandom structures for the Al–Cu, Al–Si, Cu–Si, and Mg–Si systems

Aijun Wang, Liangcai Zhou, Yi Kong, Yong Du, Zi-Kui Liu, Shun-Li Shang, Yifang Ouyang, Jiong Wang, Lijun Zhang, Jianchuan Wang

Journal:

Year:

2009

Language:

english

File:

PDF, 1.17 MB

english, 2009

8

First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

Jiong Wang, Shun-Li Shang, Yi Wang, Zhi-Gang Mei, Yong-Feng Liang, Yong Du, Zi-Kui Liu

Journal:

Year:

2011

Language:

english

File:

PDF, 1.21 MB

english, 2011

9

Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations

Aijun Wang, ShunLi Shang, Dongdong Zhao, Jiong Wang, Li Chen, Yong Du, Zi-Kui Liu, Tao Xu, Shequan Wang

Journal:

Year:

2012

Language:

english

File:

PDF, 1.00 MB

english, 2012

10

First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

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

Journal:

Computational Materials Science

Year:

2010

Language:

english

File:

PDF, 952 KB

english, 2010

11

First-principles elastic constants of α- and θ-Al2O3

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

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 418 KB

english, 2007

12

First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary systems: B-Ca, B-Sr, and B-Ba

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

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 465 KB

english, 2007

13

Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation

Han, Jiajia, Wang, William Yi, Wang, Cuiping, Wang, Yi, Liu, Xingjun, Liu, Zi-Kui

Journal:

Fluid Phase Equilibria

Year:

2013

Language:

english

File:

PDF, 1.43 MB

english, 2013

14

Density Functional Theory-Based Database Development and CALPHAD Automation

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

Journal:

JOM Journal of the Minerals, Metals and Materials Society

Year:

2013

Language:

english

File:

PDF, 766 KB

english, 2013

15

Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys

Shang, ShunLi, Wang, Yi, Du, Yong, Tschopp, Mark A., Liu, Zi-Kui

Journal:

Computational Materials Science

Year:

2014

Language:

english

File:

PDF, 1.09 MB

english, 2014

16

First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al–Cu–Mg system

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

Journal:

Year:

2014

Language:

english

File:

PDF, 5.87 MB

english, 2014

17

Ti-substituted Li[Li 0.26 Mn 0.6−x Ti x Ni 0.07 Co 0.07 ]O 2 layered cathode material with improved structural stability and suppressed voltage fading

Yu, Zhaoxin, Shang, Shun-Li, Gordin, Mikhail L., Mousharraf, Adnan, Liu, Zi-Kui, Wang, Donghai

Journal:

Journal of Materials Chemistry A

Year:

2015

Language:

english

File:

PDF, 25.84 MB

english, 2015

18

Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations

Hu, Yong-Jie, Shang, Shun-Li, Wang, Yi, Darling, Kristopher A., Butler, Brady G., Kecskes, Laszlo J., Liu, Zi-Kui

Journal:

Journal of Alloys and Compounds

Year:

2016

Language:

english

File:

PDF, 1.67 MB

english, 2016

19

Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength

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

Journal:

Scripta Materialia

Year:

2018

Language:

english

File:

PDF, 417 KB

english, 2018

20

Fundamentals of Thermal Expansion and Thermal Contraction

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

Journal:

Year:

2017

Language:

english

File:

PDF, 2.27 MB

english, 2017

21

Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys

Belova, Irina V., Ahmed, Tanvir, Sarder, Ujjal, Yi Wang, William, Kozubski, Rafal, Liu, Zi-Kui, Holland-Moritz, Dirk, Meyer, Andreas, Murch, Graeme E.

Journal:

Computational Materials Science

Year:

2019

Language:

english

File:

PDF, 3.89 MB

english, 2019

22

First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys

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

Journal:

Materials Science and Engineering: A

Year:

2006

Language:

english

File:

PDF, 199 KB

english, 2006

23

First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al

Jianwei Wang, C. Wolverton, Stefan Müller, Zi-Kui Liu, Long-Qing Chen

Journal:

Acta Materialia

Year:

2005

Language:

english

File:

PDF, 263 KB

english, 2005

24

First-principles lattice dynamics and heat capacity of BiFeO3

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

Journal:

Acta Materialia

Year:

2011

Language:

english

File:

PDF, 531 KB

english, 2011

25

A best-possible double inequality between Seiffert and harmonic means

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

Journal:

Journal of Inequalities and Applications

Year:

2011

Language:

english

File:

PDF, 151 KB

english, 2011

26

Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions

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

Journal:

Metallurgical and Materials Transactions A

Year:

2007

Language:

english

File:

PDF, 413 KB

english, 2007

27

Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti

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

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 958 KB

english, 2009

28

An optimal double inequality between geometric and identric means

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

Journal:

Applied Mathematics Letters

Year:

2012

Language:

english

File:

PDF, 208 KB

english, 2012

29

Origin of negative thermal expansion phenomenon in solids

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

Journal:

Scripta Materialia

Year:

2011

Language:

english

File:

PDF, 272 KB

english, 2011

30

Corrigendum to “Origin of negative thermal expansion phenomenon in solids” [Scripta Materialia 65 (2011) 664–667]

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

Journal:

Scripta Materialia

Year:

2012

Language:

english

File:

PDF, 119 KB

english, 2012

31

Fabrication and Characterization of Beaded SiC Quantum Rings with Anomalous Red Spectral Shift

Shikuan Yang, Brian Kiraly, William Yi Wang, Shunli Shang, Bingqiang Cao, Haibo Zeng, Yanhui Zhao, Weizhou Li, Zi-Kui Liu, Weiping Cai, Tony Jun Huang

Journal:

Advanced Materials

Year:

2012

Language:

english

File:

PDF, 865 KB

english, 2012

32

Amino acid composition of dinosaur eggshells nearby the K/T boundary in Nanxiong Basin, Guangdong Province, China

Zi-kui Zhao, Jiang-ke Wang, Shui-xie Chen, Yue-ming Zhong

Journal:

Palaeogeography, Palaeoclimatology, Palaeoecology

Year:

1993

Language:

english

File:

PDF, 415 KB

english, 1993

33

Thermodynamic modelling of the B–Ca, B–Sr and B–Ba systems

Shunli Shang, Tao Wang, Zi-Kui Liu

Journal:

Year:

2007

Language:

english

File:

PDF, 605 KB

english, 2007

34

Experimental investigation and thermodynamic modeling of the Cu–Si–Zn system with the refined description for the Cu–Zn system

Jiong Wang, Honghui Xu, Shunli Shang, Lijun Zhang, Yong Du, Wenqing Zhang, Shuhong Liu, Peisheng Wang, Zi-Kui Liu

Journal:

Year:

2011

Language:

english

File:

PDF, 2.11 MB

english, 2011

35

Readily regenerable reduced microstructure representations

Keita Teranishi, Padma Raghavan, Jingxian Zhang, Tao Wang, Long-Qing Chen, Zi-Kui Liu

Journal:

Computational Materials Science

Year:

2008

Language:

english

File:

PDF, 1.51 MB

english, 2008

36

Enthalpies of formation of magnesium compounds from first-principles calculations

Hui Zhang, Shunli Shang, James E. Saal, Arkapol Saengdeejing, Yi Wang, Long-Qing Chen, Zi-Kui Liu

Journal:

Year:

2009

Language:

english

File:

PDF, 750 KB

english, 2009

37

Structural and thermodynamic properties of compounds in the Mg–B–C system from first-principles calculations

Arkapol Saengdeejing, Yi Wang, Zi-Kui Liu

Journal:

Year:

2010

Language:

english

File:

PDF, 508 KB

english, 2010

38

Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles

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

Journal:

Year:

2010

Language:

english

File:

PDF, 260 KB

english, 2010

39

Thermodynamic properties of Laves phases in the Mg–Al–Ca system at finite temperature from first-principles

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

Journal:

Year:

2012

Language:

english

File:

PDF, 987 KB

english, 2012

40

Thermodynamic modeling of Mg–Ca–Ce system by combining first-principles and CALPHAD method

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

Journal:

Journal of Alloys and Compounds

Year:

2008

Language:

english

File:

PDF, 729 KB

english, 2008

41

First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

Yi Wang, Huazhi Fang, Chelsey L. Zacherl, Zhigang Mei, Shunli Shang, Long-Qing Chen, Paul D. Jablonski, Zi-Kui Liu

Journal:

Surface Science

Year:

2012

Language:

english

File:

PDF, 497 KB

english, 2012

42

Effects of Composition on Atomic Structure, Diffusivity, and Viscosity of Liquid Al-Zr Alloys

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

Journal:

Metallurgical and Materials Transactions A

Year:

2012

Language:

english

File:

PDF, 1.42 MB

english, 2012

43

Phonon dispersions in random alloys: a method based on special quasi-random structure force constants

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

Journal:

Journal of Physics Condensed Matter

Year:

2011

Language:

english

File:

PDF, 434 KB

english, 2011

44

Effects of pressure and vibration on the thermal decomposition of cubic Ti1-xAlxN, Ti1-xZrxN, and Zr1-xAlxN coatings: a first-principles study

Wang, Aijun, Shang, Shun-Li, Du, Yong, Chen, Li, Wang, Jianchuan, Liu, Zi-Kui

Journal:

Journal of Materials Science

Year:

2012

Language:

english

File:

PDF, 520 KB

english, 2012

45

Band structure of FeBO[sub 3]: Implications for tailoring the band gap of nanoparticles

Shang, Shunli, Wang, Yi, Liu, Zi-Kui, Yang, Chia-En, Yin, Shizhuo

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 625 KB

english, 2007

46

First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO 3

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

Journal:

Journal of Physics Condensed Matter

Year:

2010

Language:

english

File:

PDF, 228 KB

english, 2010

47

First-principles study of ternary fcc solution phases from special quasirandom structures

Shin, Dongwon, van de Walle, Axel, Wang, Yi, Liu, Zi-Kui

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 382 KB

english, 2007

48

Origin of enhanced glass-forming ability of Ce-containing Al–Fe alloy: Ab initio molecular dynamics study

Han, Jiajia, Wang, William Yi, Wang, Cuiping, Hui, Xidong, Liu, Xingjun, Liu, Zi-Kui

Journal:

Year:

2014

Language:

english

File:

PDF, 1.74 MB

english, 2014

49

Temperature-dependent elastic stiffness constants of fcc-based metal nitrides from first-principles calculations

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

Journal:

Journal of Materials Science

Year:

2014

Language:

english

File:

PDF, 580 KB

english, 2014

50

First-principles study of the mechanical properties and phase stability of TiO2

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

Journal:

Computational Materials Science

Year:

2014

Language:

english

File:

PDF, 1.17 MB

english, 2014