Publications
Found 53 results
Author Title [ Type
] Year Filters: First Letter Of Last Name is T [Clear All Filters]
"Lateral interactions between oxygen atoms adsorbed on platinum (111) by first principles." Molecular Physics 102 (2004): 273-279.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Low-temperature structural and transport anomalies in Cu 2 Se." Physical Review B 89 (2014): 195209.
"Machine learning materials physics: Integrable deep neural networks enable scale bridging by learning free energy functions." Computer Methods in Applied Mechanics and Engineering 353, no. 15 (2019).
"Machine learning the density functional theory potential energy surface for the inorganic halide perovskite CsPbBr3." Physical Review B 100 (2019).
"Misfit-driven beta'''precipitate composition and morphology in Mg-Nd alloys." Acta Materialia 136 (2017).
"Nondilute diffusion from first principles: Li diffusion in Li x TiS 2." Physical Review B 78 (2008): 104306.
"Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2." Physical Review B 96 (2017).
"Order-disorder versus displacive transitions in Jahn-Teller active layered materials." Physical Review Materials 4 (2020).
"Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"Phase diagram of oxygen adsorbed on platinum (111) by first-principles investigation." Physical Review B 70 (2004): 045420.
"Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"Potassium Ordering and Structural Phase Stability in Layered KxCoO2." ACS Applied Energy Materials (2019).
"Recent advances and future needs in computational approaches for materials discovery and development." MRS Communications 12 (2022): 989-990.
"Role of vibrational and configurational excitations in stabilizing the L 1 2 structure in Co-rich Co-Al-W alloys." Physical Review B 92 (2015): 174117.
"Scale bridging materials physics: Active learning workflows and integrable deep neural networks for free energy function representations in alloys." Computer Methods in Applied Mechanics and Engineering 371 (2020).
"Shearing of γ’ particles in Co-base and Co-Ni-base superalloys." Acta Materialia 161 (2018): 99-109.
"Simulations of the Kirkendall-effect-induced deformation of thermodynamically ideal binary diffusion couples with general geometries." Metallurgical and Materials Transactions A 43 (2012): 3481-3500.
"Solute segregation and deviation from bulk thermodynamics at nanoscale crystalline defects." Science Advances 2 (2016): e1601796.
"Structural order-disorder transitions and phonon conductivity of partially filled skutterudites." Physical review letters 105 (2010): 265901.
"Substitutional diffusion and Kirkendall effect in binary crystalline solids containing discrete vacancy sources and sinks." Acta Materialia 55 (2007): 6690-6704.
"Surface atomic order of compound III-V semiconductor alloys at finite temperature." Physical Review B 80 (2009): 125315.
"Surface reconstruction stability and configurational disorder on Bi-terminated GaAs (001)." Physical Review B 87 (2013): 035313.
"Symmetry-adapted order parameters and free energies for solids undergoing order-disorder phase transitions." Physical Review B 96 (2017): 134204.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.