Search Results - "Yu, Yonggang G"

Spin crossover of iron in aluminous MgSiO3 perovskite and post-perovskite by Hsu, Han, Yu, Yonggang G., Wentzcovitch, Renata M.

“…Using density functional theory+Hubbard U (DFT+U) calculations, we investigate how aluminum affects the spin crossover of iron in MgSiO3 perovskite (Pv) and…”
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Spin states and hyperfine interactions of iron incorporated in MgSiO3 post-perovskite by Yu, Yonggang G., Hsu, Han, Cococcioni, Matteo, Wentzcovitch, Renata M.

“…Using density functional theory+Hubbard U (DFT+U) calculations, we investigate the spin states and nuclear hyperfine interactions of iron incorporated in…”
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Design and discovery of a novel half-Heusler transparent hole conductor made of all-metallic heavy elements by Yan, Feng, Zhang, Xiuwen, Yu, Yonggang G., Yu, Liping, Nagaraja, Arpun, Mason, Thomas O., Zunger, Alex

“…Transparent conductors combine two generally contradictory physical properties, but there are numerous applications where both functionalities are crucial…”
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Thermoelastic properties of ringwoodite (Fex,Mg1−x)2SiO4: Its relationship to the 520km seismic discontinuity by Núñez Valdez, Maribel, Wu, Zhongqing, Yu, Yonggang G., Revenaugh, Justin, Wentzcovitch, Renata M.

“…We combine density functional theory (DFT) within the local density approximation (LDA), the quasiharmonic approximation (QHA), and a model vibrational density…”
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Performance comparison of the A-grid and C-grid shallow-water models on icosahedral grids by Middlecoff, Jacques, Yu, Yonggang G, Govett, Mark W

“…This study uses a single software framework to compare the CPU performance of Arakawa A-grid (NICAM) and C-grid (MPAS) schemes for solving the shallow-water…”
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Density functional study of vibrational and thermodynamic properties of ringwoodite by Yu, Yonggang G., Wentzcovitch, Renata M.

“…Phonon dispersions and vibrational density of states (VDoS) of Mg2SiO4 ringwoodite have been calculated by first principles as a function of pressure up to 30…”
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First principles investigation of the postspinel transition in Mg2SiO4 by Yu, Yonggang G., Wentzcovitch, Renata M., Tsuchiya, Taku, Umemoto, Koichiro, Weidner, Donald J.

“…We have investigated the dissociation of iron free ringwoodite, Mg2SiO4γ‐spinel, into MgO periclase and MgSiO3 perovskite using quasi‐harmonic free energy…”
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Thermodynamic properties of MgSiO3 majorite and phase transitions near 660 km depth in MgSiO3 and Mg2SiO4: A first principles study by Yu, Yonggang G., Wentzcovitch, Renata M., Vinograd, Victor L., Angel, Ross J.

“…Thermodynamic properties of MgSiO3 tetragonal majorite have been calculated at high pressures and temperatures within the quasi‐harmonic approximation based on…”
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Three-dimensional variational assimilation with a multivariate background error covariance for the Model for Prediction Across Scales – Atmosphere with the Joint Effort for Data assimilation Integration (JEDI-MPAS 2.0.0-beta) by Jung, Byoung-Joo, Ménétrier, Benjamin, Snyder, Chris, Liu, Zhiquan, Guerrette, Jonathan J, Ban, Junmei, Baños, Ivette Hernández, Yu, Yonggang G, Skamarock, William C

“…This paper describes the three-dimensional variational (3D-Var) data assimilation (DA) system for the Model for Prediction Across Scales – Atmosphere with the…”
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Data assimilation for the Model for Prediction Across Scales – Atmosphere with the Joint Effort for Data assimilation Integration (JEDI-MPAS 2.0.0-beta): ensemble of 3D ensemble-variational (En-3DEnVar) assimilations by Guerrette, Jonathan J., Liu, Zhiquan, Snyder, Chris, Jung, Byoung-Joo, Schwartz, Craig S., Ban, Junmei, Vahl, Steven, Wu, Yali, Baños, Ivette Hernández, Yu, Yonggang G., Ha, Soyoung, Trémolet, Yannick, Auligné, Thomas, Gas, Clementine, Ménétrier, Benjamin, Shlyaeva, Anna, Miesch, Mark, Herbener, Stephen, Liu, Emily, Holdaway, Daniel, Johnson, Benjamin T.

“…An ensemble of 3D ensemble-variational (En-3DEnVar) data assimilations is demonstrated with the Joint Effort for Data assimilation Integration (JEDI) with the…”
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First principles study of thermodynamics and phase transition in low-pressure (P21/c) and high-pressure (C2/c) clinoenstatite MgSiO3 by Yu, Yonggang G., Wentzcovitch, Renata M., Angel, Ross J.

“…Using first principles quasi‐harmonic theory, we have investigated the vibrational and thermodynamic properties of P21/c and C2/c MgSiO3 clinoenstatites. Very…”
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Vibrational and thermodynamic properties of Ni3S2 polymorphs from first-principles calculations by Yu, Yonggang G., Ross, Nancy L.

“…We have calculated the compressional, vibrational, and thermodynamic properties of Ni 3 S 2 heazlewoodite and the high-pressure orthorhombic phase (with Cmcm…”
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Spin transition in (Mg,Fe)SiO3 perovskite under pressure by Umemoto, Koichiro, Wentzcovitch, Renata M., Yu, Yonggang G., Requist, Ryan

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α–β–γ transformations in Mg2SiO4 in Earth's transition zone by Yu, Yonggang G., Wu, Zhongqing, Wentzcovitch, Renata M.

“…Phase relations in α–β–γ Mg2SiO4 have been investigated by first principles quasi-harmonic free energy computations. The computed phase boundaries obtained…”
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Data assimilation for the Model for Prediction Across Scales - Atmosphere with the Joint Effort for Data assimilation Integration assimilations by Guerrette, Jonathan J, Liu, Zhiquan, Snyder, Chris, Jung, Byoung-Joo, Schwartz, Craig S, Ban, Junmei, Vahl, Steven, Wu, Yali, Baños, Ivette Hernández, Yu, Yonggang G, Ha, Soyoung, Trémolet, Yannick, Auligné, Thomas, Gas, Clementine, Ménétrier, Benjamin, Shlyaeva, Anna, Miesch, Mark, Herbener, Stephen, Liu, Emily, Holdaway, Daniel, Johnson, Benjamin T

“…An ensemble of 3D ensemble-variational (En-3DEnVar) data assimilations is demonstrated with the Joint Effort for Data assimilation Integration (JEDI) with the…”
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Phase equilibria of (Mg,Fe)2SiO4 at the Earth’s upper mantle conditions from first-principles studies by Yu, Yonggang G., Vinograd, Victor L., Winkler, Björn, Wentzcovitch, Renata M.

“…► LDA+self-consistent U is used to study stability fields of Fe2SiO4 polymorphs. ► Virtual crystal approximation is used to study vibrational density of…”
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First principles study of thermodynamics and phase transition in low‐pressure (P2 1 /c) and high‐pressure (C2/c) clinoenstatite MgSiO 3 by Yu, Yonggang G., Wentzcovitch, Renata M., Angel, Ross J.

“…Using first principles quasi‐harmonic theory, we have investigated the vibrational and thermodynamic properties of P2 1 /c and C2/c MgSiO 3 clinoenstatites…”
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Thermodynamic properties of MgSiO 3 majorite and phase transitions near 660 km depth in MgSiO 3 and Mg 2 SiO 4 : A first principles study by Yu, Yonggang G., Wentzcovitch, Renata M., Vinograd, Victor L., Angel, Ross J.

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Spin transition in (Mg,Fe)SiO 3 perovskite under pressure by Umemoto, Koichiro, Wentzcovitch, Renata M., Yu, Yonggang G., Requist, Ryan

“…We present a density functional study of the pressure-induced spin transition in ferrous iron (Fe 2+) at the A site in MgSiO 3 perovskite. We address the…”
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First principles investigation of the postspinel transition in Mg 2 SiO 4 by Yu, Yonggang G., Wentzcovitch, Renata M., Tsuchiya, Taku, Umemoto, Koichiro, Weidner, Donald J.

“…We have investigated the dissociation of iron free ringwoodite, Mg 2 SiO 4 γ ‐spinel, into MgO periclase and MgSiO 3 perovskite using quasi‐harmonic free…”
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