Anisotropic kinetics of solid phase transition from first principles: alpha–omega phase transformation of Zr

Variable-Cell Double-Ended Surface Walking Method for Fast Transition State Location of Solid Phase Transitions

(2015) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Energy Landscape of Zirconia Phase Transitions

(2015) Shu-Hui Guan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Three-phase junction for modulating electron–hole migration in anatase–rutile photocatalysts

(2015) Wei-Na Zhao et al.   Chemical Science

The kinetics of the ω to α phase transformation in Zr, Ti: Analysis of data from shock-recovered samples and atomistic simulations

(2014) Hongxiang Zong et al.   ACTA MATERIALIA

Stochastic surface walking method for crystal structure and phase transition pathway prediction

(2014) Cheng Shang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anisotropic shock response of titanium: Reorientation and transformation mechanisms

(2013) Hongxiang Zong et al.   ACTA MATERIALIA

Alpha to omega martensitic phase transformation pathways in pure Zr

(2013) Partha S. Ghosh et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Stochastic Surface Walking Method for Structure Prediction and Pathway Searching

(2013) Cheng Shang et al.   Journal of Chemical Theory and Computation

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

From Atoms to Fullerene: Stochastic Surface Walking Solution for Automated Structure Prediction of Complex Material

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Orientation Relations During theα-ωPhase Transition of Zirconium:In SituTexture Observations at High Pressure and Temperature

(2013) H.-R. Wenk et al.   PHYSICAL REVIEW LETTERS

A generalized solid-state nudged elastic band method

(2012) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Constrained Broyden Dimer Method with Bias Potential for Exploring Potential Energy Surface of Multistep Reaction Process

(2012) Cheng Shang et al.   Journal of Chemical Theory and Computation

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

(2010) Cheng Shang et al.   Journal of Chemical Theory and Computation

Ab initiocalculations of the thermodynamics and phase diagram of zirconium

(2008) Yan-Jun Hao et al.   PHYSICAL REVIEW B

Ti based biomaterials, the ultimate choice for orthopaedic implants – A review

(2008) M. Geetha et al.   PROGRESS IN MATERIALS SCIENCE