Yi Wang

Work

Pennsylvania State University Penn State World Campus
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Research Professor

US

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Publications

Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems

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Calphad

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DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

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Calphad

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Correlation analysis of materials properties by machine learning: Illustrated with stacking fault energy from first-principles calculations in dilute fcc-based alloys

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Journal of Physics Condensed Matter

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Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations

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Acta Materialia

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Lorenz Number and Electronic Thermoelectric Figure of Merit: Thermodynamics and Direct DFT Calculations

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preprint

A thermochemical database from high-throughput first-principles calculations and its application to analyzing phase evolution in AM-fabricated IN718

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arXiv

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other

Diffusion of hydrogen isotopes in 3C-SiC in HTR-PM: A first-principles study

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Progress in Nuclear Energy

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Erratum: Understanding the intrinsic P-type behavior and phase stability of thermoelectric α-Mg<inf>3</inf>Sb<inf>2</inf> (ACS Applied Energy Materials (2018) 1:11 (6600-6608) DOI: 10.1021/acsaem.8b01520)

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ACS Applied Energy Materials

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High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates

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Journal of Materials Science and Technology

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Lorenz Number and Electronic Thermoelectric Figure of Merit: Thermodynamics and Direct DFT Calculations

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arXiv

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other

Solute effects on the Σ3 111[11-0] tilt grain boundary in BCC Fe: Grain boundary segregation, stability, and embrittlement

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Computational Materials Science

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Study of Structure and Electronic Properties of Heterointerfaces for Photovoltaic Applications

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Journal of Physical Chemistry C

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Unveiling dislocation characteristics in N i3Al from stacking fault energy and ideal strength: A first-principles study via pure alias shear deformation

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Physical Review B

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

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Physical Review Materials

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An alternative approach to predict Seebeck coefficients: Application to La<inf>3−x</inf>Te<inf>4</inf>

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Scripta Materialia

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First-principles lattice dynamics and thermodynamic properties of pre-perovskite PbTiO <inf>3</inf>

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Acta Materialia

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La<inf>2</inf>O<inf>3</inf> addition for improving the brazed joints of WC-Co/1Cr13

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Journal of Materials Processing Technology

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Local lattice distortion mediated formation of stacking faults in Mg alloys

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Acta Materialia

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When a defect is a pathway to improve stability: a case study of the L1<inf>2</inf> Co<inf>3</inf>TM superlattice intrinsic stacking fault

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Journal of Materials Science

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Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys

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Acta Materialia

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Computation of entropies and phase equilibria in refractory V-Nb-Mo-Ta-W high-entropy alloys

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Acta Materialia

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Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L1<inf>2</inf> Co<inf>3</inf>(Al, TM): A comprehensive first-principles study

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Acta Materialia

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Control of Epitaxial BaFe<inf>2</inf>As<inf>2</inf> Atomic Configurations with Substrate Surface Terminations

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Nano Letters

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First-principles calculations and thermodynamic modelling of long periodic stacking ordered (LPSO) phases in Mg-Al-Gd

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Materialia

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First-principles calculations of lattice dynamics and thermodynamic properties for Yb<inf>14</inf>MnSb<inf>11</inf>

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Journal of Applied Physics

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First-principles thermodynamic theory of Seebeck coefficients

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Physical Review B

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Martensitic transition in Fe via Bain path at finite temperatures: A comprehensive first-principles study

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Acta Materialia

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Quasiharmonic calculations of thermodynamic properties for La<inf>3−x</inf>Te<inf>4</inf> system

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Computational Materials Science

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Thermodynamic modeling of the La-Te system aided by first-principles calculations

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Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

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Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength

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Scripta Materialia

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Understanding the Intrinsic P-Type Behavior and Phase Stability of Thermoelectric α-Mg<inf>3</inf>Sb<inf>2</inf>

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ACS Applied Energy Materials

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Atomic and electronic basis for the serrations of refractory high-entropy alloys

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npj Computational Materials

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Solute-induced solid-solution softening and hardening in bcc tungsten

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Acta Materialia

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High‐Performance Polymers Sandwiched with Chemical Vapor Deposited Hexagonal Boron Nitrides as Scalable High‐Temperature Dielectric Materials

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Advanced Materials

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High-Performance Polymers Sandwiched with Chemical Vapor Deposited Hexagonal Boron Nitrides as Scalable High-Temperature Dielectric Materials

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Advanced Materials

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Tuning Phase Transitions in 1T-TaS2 via the Substrate

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Nano Letters

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Tuning Phase Transitions in 1T-TaS<inf>2</inf> via the Substrate

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Nano Letters

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First-Principles Thermodynamic Theory of Seebeck Coefficients

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arXiv

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other

Insight into γ-Ni/γ′-Ni<inf>3</inf>Al interfacial energy affected by alloying elements

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Materials and Design

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Magnetic anisotropy energy of ferromagnetic shape memory alloys Ni<inf>2</inf>X(X=Fe, Co)Ga by first-principles calculations

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AIP Advances

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Origin of Outstanding Phase and Moisture Stability in a Na<inf>3</inf>P<inf>1-x</inf>As<inf>x</inf>S<inf>4</inf> Superionic Conductor

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ACS Applied Materials and Interfaces

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First-principles calculations of lattice dynamics and thermal properties of polar solids

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npj Computational Materials

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Lateral Versus Vertical Growth of Two-Dimensional Layered Transition-Metal Dichalcogenides: Thermodynamic Insight into MoS2

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Nano Letters

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A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

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Acta Materialia

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Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study

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Acta Materialia

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Computational Thermodynamics of Materials

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Cambridge University Press

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book

Development of high efficiency segmented thermoelectric couples for space applications

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Nuclear and Emerging Technologies for Space, NETS 2018

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conference-paper

Anomalous structural dynamics in liquid Al80Cu20: An ab initio molecular dynamics study

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Acta Materialia

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Thermal Expansion Anomaly Regulated by Entropy

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Scientific Reports

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YPHON: A package for calculating phonons of polar materials

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Computer Physics Communications

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Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study

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Corrosion Science

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Flexoelectricity and ferroelectric domain wall structures: Phase-field modeling and DFT calculations

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Physical Review B

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Generalized stacking fault energy, ideal strength and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation

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Acta Materialia

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Effects of Alloying Elements on Stacking Fault Energies and Electronic Structures of Binary Mg Alloys: A First-Principles Study

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Materials Research Letters

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Efficient stochastic generation of special quasirandom structures

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Calphad

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First-principles investigation of electronic, mechanical and thermodynamic properties of L12 ordered Co3(M, W) (M=Al, Ge, Ga) phases

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Acta Materialia

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BiFeO3Domain Wall Energies and Structures: A Combined Experimental and Density FunctionalTheory+UStudy

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Physical Review Letters

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Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys

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Journal of Physics: Condensed Matter

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Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations

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Journal of Applied Physics

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First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3

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Surface Science

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Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory

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Acta Materialia

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Temperature-dependent ideal strength and stacking fault energy of fcc Ni: a first-principles study of shear deformation

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Journal of Physics: Condensed Matter

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Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4(M = Mn, Fe, Co, and Ni): a comparative first-principles study

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J. Mater. Chem.

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First-principles calculations of binary Al compounds: Enthalpies of formation and elastic properties

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Calphad

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Origin of negative thermal expansion phenomenon in solids

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Scripta Materialia

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Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations

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Physica B: Condensed Matter

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First-Principles Study of Lattice Dynamics and Thermodynamics of TiO2Polymorphs

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Inorganic Chemistry

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First-principles lattice dynamics and heat capacity of BiFeO3

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Acta Materialia

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Structural, vibrational, and thermodynamic properties of ordered and disordered Ni1−xPtxalloys from first-principles calculations

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Physical Review B

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Computational modeling of effects of alloying elements on elastic coefficients

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Scripta Materialia

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Temperature-dependent elastic stiffness constants of α- and θ-Al2O3from first-principles calculations

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Journal of Physics: Condensed Matter

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Thermodynamic fluctuations between magnetic states from first-principles phonon calculations: The case of bcc Fe

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Physical Review B

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A first-principles approach to finite temperature elastic constants

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Journal of Physics: Condensed Matter

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First-principles calculations of pure elements: Equations of state and elastic stiffness constants

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Computational Materials Science

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First-principles calculations of the elastic, phonon and thermodynamic properties of Al12Mg17

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Acta Materialia

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A mixed-space approach to first-principles calculations of phonon frequencies for polar materials

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Journal of Physics: Condensed Matter

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First-principles calculations of twin-boundary and stacking-fault energies in magnesium

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Scripta Materialia

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Temperature dependent elastic coefficients of Mg2X (X=Si, Ge, Sn, Pb) compounds from first-principles calculations

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Journal of Alloys and Compounds

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First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni3Al

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Computational Materials Science

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3dtransition metal impurities in aluminum: A first-principles study

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Physical Review B

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Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti

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Physical Review B

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Elastic properties of cubic and rhombohedralBiFeO3from first-principles calculations

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Physical Review B

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Effect of alloying elements on the elastic properties of Mg from first-principles calculations

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Acta Materialia

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First principles impurity diffusion coefficients

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Acta Materialia

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Elastic constants of binary Mg compounds from first-principles calculations

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Intermetallics

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Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin

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Physical Review B

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Atomic structure of Zr41.2Ti13.8Cu12.5Ni10Be22.5 bulk metallic glass alloy

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Acta Materialia

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Extreme elastic anisotropy of cementite, Fe3C: First-principles calculations and experimental evidence

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Scripta Materialia

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Thermodynamics of the Ceγ–αtransition: Density-functional study

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Physical Review B

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First-Principles Calculation of Self-Diffusion Coefficients

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Physical Review Letters

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First-principles study of ternary fcc solution phases from special quasirandom structures

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Physical Review B

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First-principles calculations of β″-Mg5Si6/α-Al interfaces

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Acta Materialia

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Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films

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Journal of Applied Physics

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Phase stability inα- andβ-rhombohedral boron

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Physical Review B

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First-principles elastic constants of α- and θ-Al2O3

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Applied Physics Letters

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First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary systems: B-Ca, B-Sr, and B-Ba

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Physical Review B

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First-principles calculations and thermodynamic modeling of the Ni–Mo system

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Materials Science and Engineering: A

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Structural stability of Ni–Mo compounds from first-principles calculations

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Scripta Materialia

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Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations

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Acta Materialia

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Ab initio lattice stability in comparison with CALPHAD lattice stability

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Calphad

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Mean-field potential approach to the quasiharmonic theory of solids

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International Journal of Quantum Chemistry

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Reduction of shock-wave data with mean-field potential approach

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Journal of Applied Physics

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Melting of iron and other metals at earth’s core conditions: A simplified computational approach

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Physical Review B

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Mean-field potential approach to thermodynamic properties of metal: Al as a prototype

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Physical Review B

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First-principles thermodynamic calculations for δ-Pu and ε-Pu

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Journal of Physics: Condensed Matter

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Classical mean-field approach for thermodynamics:Ab initiothermophysical properties of cerium

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Physical Review B

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Calculated Equation of State of Al, Cu, Ta, Mo, and W to 1000 GPa

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Physical Review Letters

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