Publications (27)
Quantum effects on dislocation motion from Ring-Polymer Molecular Dynamics
Rodrigo Freitas, Mark Asta, Vasily V. Bulatov
Evaluation of Constant Potential Method in Simulating Electric Double-Layer Capacitors
Zhenxing Wang, Yang Yang, David L. Olmsted +2
Second-Nearest-Neighbor Correlations from Connection of Atomic Packing Motifs in Metallic Glasses and Liquids
Jun Ding, Evan Ma, Mark Asta +1
Simulation of ion track ranges in uranium oxide
Byoungseon Jeon, Mark Asta, Steven M. Valone +1
First-principles computational study of defect clustering in solid solutions of ThO$_{2}$ with trivalent oxides
Vitaly Alexandrov, Niels Gronbech-Jensen, Alexandra Navrotsky +1
Interactions between Oxygen Interstitial and <a>-Type Screw Dislocations in alpha-Titanium
Liang Qi, Tomohito Tsuru, Mark Asta +1
Step Free Energies at Faceted Solid-Liquid Interfaces from Equilibrium Molecular Dynamics Simulations
Timofey Frolov, Mark Asta
Ginzburg-Landau theory of crystalline anisotropy for bcc-liquid interfaces
Kuo-An Wu, Alain Karma, Jeffrey J. Hoyt +1
Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
Jose J. Plata, Demet Usanmaz, Pinku Nath +7
Structural disjoining potential for grain boundary premelting and grain coalescence from molecular-dynamics simulations
Saryu Fensin, David Olmsted, Dorel Buta +3
Effect of strain and temperature on the threshold displacement energy in body-centered cubic iron
Benjamin Beeler, Mark Asta, Peter Hosemann +1
Structural phase transformations in metallic grain boundaries
Timofey Frolov, David L. Olmsted, Mark Asta +1
Method for Computing Short-Range Forces between Solid-Liquid Interfaces Driving Grain Boundary Premelting
J. J. Hoyt, David Olmsted, Saryu Jindal +2
Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys
Jun Ding, Qin Yu, Mark Asta +1
The Nature of Electron Transport and visible light absorption in Strontium Niobate -- A Plasmonic Water Splitter
Dongyang Wan, Yongliang Zhao, Yao Cai +16
Free energy of grain boundary phases: Atomistic calculations for $Σ$5(310)[001] grain boundary in Cu
Rodrigo Freitas, Robert E. Rudd, Mark Asta +1
Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids
Cormac Toher, Corey Oses, Jose J. Plata +8
Pawpyseed: Perturbation-extrapolation band shifting corrections for point defect calculations
Kyle Bystrom, Danny Broberg, Shyam Dwaraknath +2
Solid-liquid interfacial premelting
Yang Yang, Mark Asta, Brian B. Laird
High-Throughput Computational Screening of thermal conductivity, Debye temperature and Grüneisen parameter using a quasi-harmonic Debye Model
Cormac Toher, Jose J. Plata, Ohad Levy +4
Phase-field-crystal study of grain boundary premelting and shearing in bcc iron
Ari Adland, Alain Karma, Robert Spatschek +2
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
Danny Broberg, Bharat Medasani, Nils Zimmermann +4
Step free energies at faceted solid surfaces: Theory and atomistic calculations for steps on the Cu(111) surface
Rodrigo Freitas, Timofey Frolov, Mark Asta
Segregation-induced phase transformations in grain boundaries
Timofey Frolov, Mark Asta, Yuri Mishin
Capillary fluctuations of surface steps: An atomistic simulation study for the model Cu(111) system
Rodrigo Freitas, Timofey Frolov, Mark Asta
Computational Study of Halide Perovskite-Derived A$_2$BX$_6$ Inorganic Compounds: Chemical Trends in Electronic Structure and Structural Stability
Yao Cai, Wei Xie, Hong Ding +7
Effects of applied strain on radiation damage generation in body-centered cubic iron
Benjamin Beeler, Mark Asta, Peter Hosemann +1