97 citations · 349 across the 16 of their papers we have counts for
16 papers
Temperature-dependent Multi-well Free-energy Landscape for Phase Transitions: PbTiO3 as a Prototype
Yi Wang, Tiannan Yang, Shun-Li Shang +2
It has been a long challenge to analytically construct the quantitative temperature-dependent multi-well free-energy landscape over the space of order parameters describing phase t…
Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory
Yi Wang, Yihuang Xiong, Tiannan Yang +6
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand m…
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI
Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund +9
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in…
A Solution to the Temperature Evolution of Multi-well Free-energy Landscape
Yi Wang, Tiannan Yang, Shun-Li Shang +2
It has been a grand challenge to resolve the temperature evolution of multi-well free-energy landscape which is fundamentally relevant to phase transitions and associated critical…
Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics
Zi-Kui Liu, Shun-Li Shang, Jinglian Du +1
Thermodynamics of ferroelectric materials and their ferroelectric to paraelectric (FE-PE) transitions including those in PbTiO3 is commonly described by the phenomenological Landau…
Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems
Songge Yang, Yi Wang, Zi-Kui Liu +1
Significant discrepancies have been observed and discussed on the lattice stability of Cr between the predictions from the ab initio calculations and the CALPHAD approach. In the c…