2026 Zi-Kui Liu: Materials Science Researcher – H-Index, Publications & Awards

Discipline name	D-Index	World Ranking	Current World Ranking	National Ranking	Current National Ranking	Publications	Citations
Materials Science	98	1160	1111	378	351	693	36708

Discipline name

D-Index

World Ranking

Current World Ranking

National Ranking

Current National Ranking

Publications

Citations

Materials Science

1160

1111

378

351

693

36708

Research.com Recognitions

2007 - ASM Fellow Contributions to computational modeling of materials and, in particular, to computational thermodynamics and its transitioning to physics based modeling, which enables the robust production of stable engineering materials.

Overview

Zi-Kui Liu is affiliated with Pennsylvania State University in the United States and has a significant research output in the fields of engineering and materials science. Their work primarily focuses on mechanical engineering and materials chemistry, with additional contributions in organic chemistry, condensed matter physics, and electronic, optical, and magnetic materials.

The main topics covered in their research include intermetallics and advanced alloy properties, high entropy alloys studies, additive manufacturing materials and processes, machine learning in materials science, high temperature alloys and creep, metal and thin film mechanics, and nuclear materials and properties.

Frequent co-authors in their research collaborations include Shun-Li Shang, Allison M. Beese, Yi Wang, Adam M. Krajewski, and Brandon Bocklund.

Zi-Kui Liu has published extensively in several academic venues. The most common publication platforms are arXiv (Cornell University), SSRN Electronic Journal, Calphad, Acta Materialia, and Zenodo (CERN European Organization for Nuclear Research).

Some of their recent papers include:

Computational thermodynamics and its applications, 2020, Acta Materialia
Integrating data mining and machine learning to discover high-strength ductile titanium alloys, 2020, Acta Materialia
Atomic control of active-site ensembles in ordered alloys to enhance hydrogenation selectivity, 2022, Nature Chemistry
Microstructural characteristics and crack formation in additively manufactured bimetal material of 316L stainless steel and Inconel 625, 2020, Additive Manufacturing
Single Electron Activation of Aryl Carboxylic Acids, 2020, iScience

Zi-Kui Liu received the ASM Fellow award in 2007 with a citation recognizing contributions to computational modeling of materials, particularly computational thermodynamics, and the transition to physics-based modeling that supports the production of stable engineering materials.

Best Publications

Efficient stochastic generation of special quasirandom structures

A. van de Walle;P. Tiwary;M. de Jong;D.L. Olmsted

1547
Citations
Functionally graded material of 304L stainless steel and inconel 625 fabricated by directed energy deposition: Characterization and thermodynamic modeling

Beth E. Carroll;Richard A. Otis;John Paul Borgonia;Jong Ook Suh

695
Citations
Effect of substrate constraint on the stability and evolution of ferroelectric domain structures in thin films

Y.L. Li;S.Y. Hu;Z.K. Liu;L.Q. Chen

643
Citations
Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations

Y. Wang;Z.-K. Liu;L.-Q. Chen

598
Citations
In situ epitaxial MgB2 thin films for superconducting electronics.

Xianghui Zeng;Alexej V. Pogrebnyakov;Armen Kotcharov;James E. Jones

526
Citations
Optical band gap of BiFeO3 grown by molecular-beam epitaxy

J. F. Ihlefeld;J. F. Ihlefeld;N. J. Podraza;Z. K. Liu;R. C. Rai

492
Citations
First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

Shun Li Shang;Yi Wang;Dong Eung Kim;Zi Kui Liu

487
Citations
Ab initio lattice stability in comparison with CALPHAD lattice stability

Y. Wang;S. Curtarolo;C. Jiang;R. Arroyave

477
Citations
Additive manufacturing of a functionally graded material from Ti-6Al-4V to Invar: Experimental characterization and thermodynamic calculations

Lourdes D. Bobbio;Richard Otis;John Paul C. Borgonia;R. Peter Dillon

434
Citations
First-Principles Calculations and CALPHAD Modeling of Thermodynamics

Zi Kui Liu

431
Citations
Phase-field model of domain structures in ferroelectric thin films

Y. L. Li;S. Y. Hu;Z. K. Liu;L. Q. Chen

404
Citations
Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows

Kiran Mathew;Kiran Mathew;Joseph H. Montoya;Alireza Faghaninia;Shyam Dwarakanath

364
Citations
First-principles study of binary bcc alloys using special quasirandom structures

Chao Jiang;C. Wolverton;Jorge Sofo;Long Qing Chen

364
Citations
Developing Gradient Metal Alloys through Radial Deposition Additive Manufacturing

Douglas C. Hofmann;Scott Roberts;Richard Otis;Richard Otis;Joanna Kolodziejska

361
Citations
First-principles calculations of pure elements: Equations of state and elastic stiffness constants

S.L. Shang;A. Saengdeejing;Z.G. Mei;D.E. Kim

347
Citations
Effect of electrical boundary conditions on ferroelectric domain structures in thin films

Y. L. Li;S. Y. Hu;Z. K. Liu;L. Q. Chen

327
Citations
First-Principles Calculation of Self-Diffusion Coefficients

M. Mantina;Y. Wang;R. Arroyave;L. Q. Chen

320
Citations
First-principles elastic constants of α- and θ-Al2O3

Shunli Shang;Yi Wang;Zi Kui Liu

311
Citations
First principles impurity diffusion coefficients

M. Mantina;Y. Wang;L. Q. Chen;Z. K. Liu

310
Citations
A mixed-space approach to first-principles calculations of phonon frequencies for polar materials.

Y Wang;J J Wang;W Y Wang;Z G Mei

290
Citations
Elastic constants of binary Mg compounds from first-principles calculations

S. Ganeshan;S.L. Shang;H. Zhang;Y. Wang

290
Citations