在应用第一性原理计算研究材料结构稳定性，材料中平面缺陷对金属合金机械性能影响，及预测固态-固态转变路径等方面获得了一系列的研究结果。累计在SCI收录的国际期刊上发表了25篇英文论文，其中有11篇文章发表在Phys. Rev. B.，Appl. Phys. Lett.，Acta Materialia和Advanced Materials等高影响因子的杂志上。

代表论文：

1.M. Dadfarnia, P. Novak, D. C. Ahn, J. B. Liu, P. Sofronis, D. D. Johnson, I. M. Robertson, “Recent Advances in the Study of Structural Materials Compatibility with Hydrogen”, Advanced Materials, 22, 1128-1135 (2010).

2.J. B. Liu, D. D. Johnson, “bcc-to-hcp transformation pathways for iron versus hydrostatic pressure: Coupled shuffle and shear modes”, Phys. Rev. B, 79, 134113 (2009).

3.S. Kibey, L. L. Wang, J. B. Liu, H. T. Johnson, H. Sehitoglu, and D. D. Johnson, “Quantitative prediction of twinning stress in fcc alloys: Application to Cu-Al”, Phys. Rev. B, 79, 214202 (2009).

4.S. Kibey, J. B. Liu, D. D. Johnson and H. Sehitoglu, "Predicting twinning stress in fcc metals: linking twin-energy pathways to twin nucleation", Acta Materialia, 55, 6843 (2007).

5.S. Kibey, J. B. Liu, D. D. Johnson and H. Sehitoglu, “Energy Pathways and Directionality in Deformation Twinning”, Appl. Phys. Lett., 91, 181916 (2007).

6.S. Kibey, J. B. Liu, D. D. Johnson and H. Sehitoglu, “Generalized Planar Fault Energies and Twinning in Cu-Al Alloys”, Appl. Phys. Letts., 89, 191911 (2006).

7.S. Kibey, J. B. Liu, M. J. Curtis, D. D. Johnson, and H. Sehitoglu, “Stacking Fault Energy and Stacking Fault Width in High Nitrogen Steels”, Acta Materialia, 54, 2991 (2006).

8.J. B. Liu, D. D. Johnson, and A. V. Smirnov, “Prediction yield-stress anomalies in L12 alloys: Ni3Ge-Fe3Ge pseudo-binaries”, Acta Materialia, 53, 3601 (2005).

9.J. B. Liu, Z. F. Li, J. X. Zhang, and B. X. Liu, et al., “Irradiation and interface-induced formation of a nonequilibrium Ag3Co phase predicted by ab initio calculation”, Phys. Rev. B, 64, 054102 (2001).

10.J. B. Liu, Z. C. Li, and B. X. Liu, et al., “Stability of a nonequilibrium phase in an immiscible Ag-Ni system studied by ab initio calculations and ion-beam-mixing experiment”, Phys. Rev. B, 63, 132204 (2001).

11.J. B. Liu, G. W. Yang, and B. X. Liu, et al., “Possible metastable states in the Ni-W system predicted by ab initio calculations”, Phys. Rev. B, 62, 11277 (2000).