Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu2ZnSnS4 , and Na3PS4

Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al–Fe) joints

“…In summary, the sources of error in the present first-principles thermodynamics (Eq. 3 ) include the ignorance of anharmonicity, the adoption of ideal configurational entropy, the unknown atomic configurations of Al 5 Fe 2 and Al 2 Fe, and the approximations used in density functional theory such as the exchange–correlation (X-C) functional 80 . Nevertheless, the DFT-based quasiharmonic approach is still a predictive tool with great success to study thermodynamics in solid phases, see the examples in our review article 47 .…”

Tailored Electrosynthesis of Highly Porous Ti3SiC2-Derived Carbon Anodes with Excellent Lithium Storage Properties

“…The dramatic increase in demand for more powerful, efficient, and economical energy storage is driving the development of advanced Li-ion battery (LIB) systems that can be used in portable electronics, electric vehicles, and smart grids. , To construct a high-performance LIB, a suitable anode is highly demanded. − All kinds of two-dimensional (2D) materials are used frequently as anodes for LIBs, including graphite, , hexagonal boron nitride, , transition metal carbides (MXenes), − transition metal disulfide compounds, black phosphorus, , and porous carbon nanosheets. − Among these 2D anode materials, porous carbon nanosheets with large specific surface area and high electronic conductivity are considered promising candidates. 2D porous carbon can offer more active sites for Li + storage.…”

“…1,2 To construct a high-performance LIB, a suitable anode is highly demanded. 3−5 All kinds of two-dimensional (2D) materials are used frequently as anodes for LIBs, including graphite, 6,7 hexagonal boron nitride, 8,9 transition metal carbides (MXenes), 10−12 transition metal disulfide compounds, 13 black phosphorus, 14,15 and porous carbon nanosheets. 16−20 Among these 2D anode materials, porous carbon nanosheets with large specific surface area and high electronic conductivity are considered promising candidates.…”

Automated coordination corrected enthalpies with AFLOW-CCE

“…For meta-generalized-gradient approximations, such as the Bayesian error estimation (mBEEF) [29] or the strongly constrained and appropriately normed (SCAN) [30] functionals, an MAE of about 100 meV/atom is obtained [1,27,28,31]. While computationally more demanding, hybrid functionals yield only modest improvements over PBE for transition metal oxides and sulfides [32,33]. Non-self-consistent exact exchange plus random phase approximation (EXX+RPA) and renormalized adiabatic PBE (rAPBE) calculations on PBE orbitals for small sets of about 20 oxides achieved MAEs down to 74-95 meV/atom [32,[34][35][36].…”