Publications
Journal Article (10)
1.
Journal Article
123 (23), 235501 (2019)
Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 2.
Journal Article
3 (11), 113603 (2019)
Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Materials 3.
Journal Article
100 (10), 104110 (2019)
Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 4.
Journal Article
3, 084407 (2019)
Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 5.
Journal Article
100 (2), 024303 (2019)
Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B 6.
Journal Article
65, pp. 79 - 85 (2019)
An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad 7.
Journal Article
163, pp. 24 - 36 (2019)
pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 8.
Journal Article
161, pp. 209 - 214 (2019)
Interstitial atom ordering in fcc-based Ni4X with X = N and C. Computational Materials Science 9.
Journal Article
27 (2), 025007 (2019)
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 10.
Journal Article
147, pp. 464 - 511 (2019)
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys. Materials Characterization Talk (24)
11.
Talk
Construction and exploitation of large ab initio data spaces to design materials with superior mechanical properties. MRS-J: Materials Research Meeting 2019, Yokohama, Japan (2019)
12.
Talk
Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. CNLS Seminar, Los Alamos, NM, USA (2019)
13.
Talk
Ab initio descriptors to design materials with superior mechanical properties. Materials Day, ETH Zürich, Zürich, Switzerland (2019)
14.
Talk
Ab-initio Free energy of antiferromagnetic phases: a hierarchy of local moment correlation functionsAb-initio Free energy of antiferromagnetic phases: a hierarchy of local moment correlation functions. Current Research in Magnestism (CRIM) 2019: Recent advances in Antiferromagnetism, London, UK (2019)
15.
Talk
Ab initio description of coupling phenomena between magnetic and structural degrees of freedom. EASTMAG2019 – VII Euro-Asian Symposium “Trends in Magnetism”, Jekaterinburg, Russia (2019)
16.
Talk
Ab initio simulation of finite temperature phase stabilities: Concepts and application. HetSys Launch Event, Warwick, UK (2019)
17.
Talk
Phase stability and mechanical properties of high entropy and chemically complex alloys. MS&T Annual Meeting, Portland, OR, USA (2019)
18.
Talk
Atomistic investigation of stacking faults in non-stoichiometric Fe–Nb Alloys. EUROMAT 2019, Stockholm, Sweden (2019)
19.
Talk
Ab initio input for multiphysics models: Accuracy, performance and challenges. ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Erlangen, Germany (2019)
20.
Talk
Precipitate-induced nonlinearities of solute diffusion in Al-based alloys. 15th Diffusion in Solids and Liquids (DSL) Conference, Athens, Greece (2019)