Phase Transitions: Vaporization and Condensation
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Di Wang1, Fangping Ma1, Hao Chen1
1Department of Mechanical Engineering, Xinjiang University, Urumqi 830017, China.
This study introduces a new computational method to simulate hydrogen-assisted cracking in materials. The explicit phase-field formulation accurately models crack growth influenced by hydrogen, offering insights into material failure mechanisms.
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