97 citations · 349 across the 16 of their papers we have counts for
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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…
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…
Zentropy Theory for Positive and Negative Thermal Expansions
Zi-Kui Liu, Yi Wang, Shun-Li Shang
It has been observed in both natural and man-made materials that volume sometimes decreases with increasing temperature. Though mechanistic understanding has been gained for some i…
DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics Calculations
Yi Wang, Mingqing Liao, Brandon J. Bocklund +6
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFT…