54 citations · 132 across the 8 of their papers we have counts for
8 papers
Deep learning for CALPHAD modeling: Universal parameter learning solely based on chemical formula
Qi-Jun Hong
Empowering the creation of thermodynamic and property databases, the CALPHAD (CALculation of PHAse Diagrams) methodology plays a vital role in enhancing materials and manufacturing…
Melting temperature prediction via first principles and deep learning
Qi-Jun Hong
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challen…
A melting temperature database and a neural network model for melting temperature prediction
Qi-Jun Hong
I build a melting temperature database that contains approximately 10,000 materials. Based on the database, I build a machine learning model that predicts melting temperature in se…
Re-entrant melting of sodium, magnesium, and aluminum: General trend
Qi-Jun Hong, Axel van de Walle
Re-entrant melting (in which a substance's melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far on…
A Tetrahedron-tiling Method for Crystal Structure Prediction
Qi-Jun Hong, Joseph Yasi, Axel van de Walle
Reliable and robust methods of predicting the crystal structure of a compound, based only on its chemical composition, is crucial to the study of materials and their applications.…
Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium
Sara Kadkhodaei, Qi-Jun Hong, Axel van de Walle
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape…
An epicycle method for elasticity limit calculations
Axel van de Walle, Sara Kadkhodaei, Ruoshi Sun +1
The task of finding the smallest energy needed to bring a solid to its onset of mechanical instability arises in many problems in materials science, from the determination of the e…
Ab initio calculation of anisotropic interfacial excess free energies
Axel van de Walle, Chirranjeevi Balaji Gopal, Steve Demers +5
We describe a simple method to determine, from ab initio calculations, the complete orientation-dependence of interfacial free energies in solid-state crystalline systems. We illus…