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Publikationer

Senaste publikationer

• An assessment of the Al₅₀Cr_21-xMn_17+xCo₁₂ (x=0, 4, 8) high-entropy alloys for magnetocaloric refrigeration application (2024)
• Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride (2024)
• Efficient ab initio stacking fault energy mapping for dilute interstitial alloys (2024)
• Polycrystalline silicon, a molecular dynamics study (2024)
• Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy (2023)

Alla publikationer

Artiklar

• An assessment of the Al₅₀Cr_21-xMn_17+xCo₁₂ (x=0, 4, 8) high-entropy alloys for magnetocaloric refrigeration application (2024)
• Effects of Mg and Al doping on the desorption energetics and electronic structure of a Ti-V-Zr-Nb alloy hydride (2024)
• Efficient ab initio stacking fault energy mapping for dilute interstitial alloys (2024)
• Polycrystalline silicon, a molecular dynamics study (2024)
• Investigation of the metastable spinodally decomposed magnetic CrFe-rich phase in Al doped CrFeCoNi alloy (2023)
• On the structural and magnetic properties of Al-rich high entropy alloys (2023)
• Metastable Phase Formation in Electrodeposited Co-Rich Co-Cu and Co-Ni Alloys (2023)
• Combinatorial design of partial ordered Al-Cr-Mn-Co medium-entropy alloys for room temperature magnetic refrigeration applications (2023)
• Theoretical and experimental grain boundary energies in body-centered cubic metals (2023)
• Theory of transformation-mediated twinning (2023)
• Ab initio study of the effect of interstitial alloying on the intrinsic stacking fault energy of paramagnetic gamma-Fe and austenitic stainless steel (2023)
• Reconciling experimental and theoretical stacking fault energies in face-centered cubic materials with the experimental twinning stress (2023)
• Density Functional Theory Description of Paramagnetic Hexagonal Close-Packed Iron (2022)
• Thermo-elastic behavior of hexagonal Sc-Ti-Zr-Hf high-entropy alloys (2022)
• Effects of composition and magnetism on interfacial energy in Cu-Co alloys (2022)
• First-principles calculations of the cleavage energy in random solid solutions (2022)
• Generalized stacking faults energies of face-centered cubic high-entropy alloys (2022)
• Harnessing elastic anisotropy to achieve low-modulus refractory high-entropy alloys for biomedical applications (2022)
• Theoretical and experimental study of phase transformation and twinning behavior in metastable high-entropy alloys (2022)
• Ideal superelasticity in Ni-based Heusler alloys (2021)
• Composition and temperature dependence of α₂ phase decomposition in high Nb-containing lamellar gamma-TiAl alloys (2021)
• MnxCr0.3Fe0.5Co0.2Ni0.5Al0.3 high entropy alloys for magnetocaloric refrigeration near room temperature (2021)
• Thermo-mechanical properties of Cr-Co-Ni alloys from longitudinal spin fluctuation theory (2021)
• Invariant plastic deformation mechanism in paramagnetic nickel-iron alloys (2021)
• Material informatics for uranium-bearing equiatomic disordered solid solution alloys (2021)
• Vibrational entropy-enhanced magnetocaloric effect in Mn-rich high-entropy alloys (2021)
• Magnetocaloric properties of melt-spun MnFe-rich high-entropy alloy (2021)
• Electron localization function implementation in the exact muffin-tin orbitals method (2021)
• Predicting grain boundary energies of complex alloys from ab initio calculations (2021)
• The influence of temperature on the elastic properties of body-centered cubic reduced activation steels (2021)
• The effect of Si and Ge on the elastic properties and plastic deformation modes in high- and medium-entropy alloys (2021)
• Effect of strain on generalized stacking fault energies and plastic deformation modes in fcc-hcp polymorphic high-entropy alloys (2021)
• Can experiment determine the stacking fault energy of metastable alloys? (2021)
• Alloying effect on the order-disorder transformation in tetragonal FeNi (2021)
• Temperature effects on the elastic and thermodynamic properties of Al1-xLix and Al1-xCrx alloys from first principles (2021)
• Data-driven design of a new class of rare-earth free permanent magnets (2021)
• Twinning pathways in Fe and Fe-Cr alloys from first-principles theory (2021)
• Theoretically exploring covalent bonding effect on deformability of B2/β Ti (Al_xNb_1-x) phase (2021)
• Assessing the magnetic order dependent gamma-surface of Cr-Co-Ni alloys (2021)
• A comparative study of solid-solution strengthening in Cr-Co-Ni complex concentrated alloys (2021)
• Predicting the stacking fault energy of austenitic Fe-Mn-Al (Si) alloys (2020)
• Strong temperature - Dependence of Ni -alloying influence on the stacking fault energy in austenitic stainless steel (2020)
• Thermo-elastic properties of bcc Mn-rich high-entropy alloy (2020)
• Chemical ordering controlled thermo-elasticity of AlTiVCr1-xNbx high-entropy alloys (2020)
• Critical assessment of Co-Cu phase diagram from first-principles calculations (2020)
• Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys (2020)
• Micro-mechanical properties of new alternative binders for cemented carbides (2020)
• Study of the alternative mechanism behind the constant strain hardening rate in high-nitrogen steels (2020)
• Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy (2020)
• Dissociated dislocation-mediated carbon transport and diffusion in austenitic iron (2020)
• First-principles study of the Σ3(112) grain boundary in Fe-rich Fe-Cr alloys (2020)
• Ab initio study of the elastic properties of body-centered cubic Ti-Mo-based alloys (2020)
• Ab initio typical medium theory of substitutional disorder (2020)
• Elastic properties of 4d transition metal alloys (2019)
• Theoretical investigation of the phase stability and elastic properties of TiZrHfNb-based high entropy alloys (2019)
• Influence of Mn content on the intrinsic energy barriers of paramagnetic FeMn alloys from longitudinal spin fluctuation theory (2019)
• Finite temperature magnetic properties of CrxCoyNi100-x-y medium entropy alloys from first principles (2019)
• Understanding Quality Control of Hard Metals in Industry - A Quantum Mechanics Approach (2019)
• An automated algorithm for reliable equation of state fitting of magnetic systems (2019)
• First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys (2019)
• Pressure-induced magnetovolume effect in CoCrFeAl high-entropy alloy (2019)
• Experimental study of the gamma-surface of austenitic stainless steels (2019)
• Effect of temperature on the stacking fault energy and deformation behaviour in 316L austenitic stainless steel (2019)
• Formation and temporal evolution of modulated structure in high Nb-containing lamellar gamma-TiAl alloy (2019)
• Density Functional Theory description of the order-disorder transformation in Fe-Ni (2019)
• Density functional theory description of random Cu-Au alloys (2019)
• Generalized stacking fault energy of carbon-alloyed paramagnetic gamma-Fe (2019)
• Quantum mechanics basis of quality control in hard metals (2019)
• Thermo-mechanical properties of Ni-Mo solid solutions (2019)
• Ordered Phases in Fe-Si Alloys (2018)
• Thermal spin fluctuations in CoCrFeMnNi high entropy alloy (2018)
• Plastic deformation modes in paramagnetic gamma-Fe from longitudinal spin fluctuation theory (2018)
• High entropy alloys (2018)
• Critical stress for twinning nucleation in CrCoNi-based medium and high entropy alloys (2018)
• Mapping the magnetic transition temperatures for medium- and high-entropy alloys (2018)
• Twinning in metastable high-entropy alloys (2018)
• Strengthening Induced by MagnetoChemical Transition in Al-Doped Fe-Cr-Co-Ni High-Entropy Alloys (2018)
• Phase-transition assisted mechanical behavior of TiZrHfTax high-entropy alloys (2018)
• Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle (2018)
• Elasticity of high-entropy alloys from ab initio theory (2018)
• Mapping deformation mechanisms in lamellar titanium aluminide (2018)
• Kohn Anomaly and Phase Stability in Group VB Transition Metals (2018)
• The surface energy and stress of metals (2018)
• Kullback-Leibler and relative Fisher information as descriptors of locality (2018)
• Gradient-level and nonlocal density functional descriptions of Cu-Au intermetallic compounds (2018)
• Understanding the mechanical properties of reduced activation steels (2018)
• First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys (2018)
• Tensile and shear loading of four fcc high-entropy alloys (2018)
• Alloying effect of tungsten on the structural and magnetic properties of CoCrFeNiW high entropy alloys (2018)
• Ab initio study of energetics and structures of heterophase interfaces (2018)
• Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum (2018)
• Assessing elastic property and solid-solution strengthening of binary Ni-Co, Ni-Cr, and ternary Ni-Co-Cr alloys from first-principles theory (2018)
• Elastic properties of AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys from ab initio theory (2018)
• Correlated electronic structure with uncorrelated disorder (2018)
• Assessing the Exact Muffin-Tin Orbitals method for the Bain path of metals (2017)
• Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe (2017)
• Elastic properties of paramagnetic austenitic steel at finite temperature (2017)
• Thermal expansion in FeCrCoNiGa high-entropy alloy from theory and experiment (2017)
• Thermal Expansion, Elastic and Magnetic Properties of FeCoNiCu-Based High-Entropy Alloys Using First-Principle Theory (2017)
• The behaviour of stacking fault energy upon interstitial alloying (2017)
• Physical mechanism of delta-delta '-epsilon phase stability in plutonium (2017)
• Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations (2017)
• First Principles Theory of the hcp-fcc Phase Transition in Cobalt (2017)
• Stacking fault energy of C-alloyed steels (2017)
• Analytic continuation-free Green's function approach to correlated electronic structure calculations (2017)
• Local lattice distortion in high-entropy alloys (2017)
• Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles (2017)
• Predicting single phase CrMoWX high entropy alloys from empirical relations in combination with first-principles calculations (2017)
• Impact of aluminum doping on the thermo-physical properties of refractory medium-entropy alloys (2017)
• A first principles study of the stacking fault energies for fcc Co-based binary alloys (2017)
• Alloying effect on the elastic properties of refractory high-entropy alloys (2017)
• CPA descriptions of random Cu-Au alloys in comparison with SQS approach (2017)
• Tuning the plasticity of Ni-Mo solid solution in Ni-based superalloys by ab initio calculations (2017)
• Computation of Phase Fractions in Austenite Transformation with the Dilation Curve for Various Cooling Regimens in Continuous Casting (2016)
• Mechanism of magnetic transition in FeCrCoNi-based high entropy alloys (2016)
• Tuned Magnetic Properties of L1(0)-MnGa/Co(001) Films by Epitaxial Strain (2016)
• Anomalous thermodynamic properties and phase stability of delta-Pu1-xMx (M = Ga and Al) alloys from first-principles calculations (2016)
• Ab initio investigation of competing antiferromagnetic structures in low Si-content FeMn(PSi) alloy (2016)
• Stacking fault energy of face-centered cubic metals (2016)
• Effects of Cr and W additions on the stability and migration of He in bcc Fe (2016)
• Generalized stacking fault energy of gamma-Fe (2016)
• First-principles prediction of the deformation modes in austenitic Fe-Cr-Ni alloys (2016)
• Ab initio calculations of mechanical properties of bcc W-Re-Os random alloys (2016)
• Alloying effect on the ideal tensile strength of ferromagnetic and paramagnetic bcc iron (2016)
• Directional Young's modulus of single-crystal and cold-rolled titanium from ab initio calculations (2016)
• Assessing the elastic properties and ductility of Fe-Cr-Al alloys from ab initio calculations (2016)
• Electronic structure of palladium in the presence of many-body effects (2016)
• Atomic long-range order effects on Curie temperature and adiabatic spin-wave dynamics in strained Fe-Co alloy films (2016)
• Calculating elastic constants in high-entropy alloys using the coherent potential approximation (2016)
• Exchange-Correlation Catastrophe in Cu-Au (2016)
• Order-disorder transition of Pd0.5Ag0.5 alloys (2016)
• First-principles study of phase stability and elastic properties of binary Ti-xTM (TM = V,Cr,Nb,Mo) and ternary Ti-15TH-yAl alloys (2016)
• Stacking fault energetics of alpha- and gamma-cerium investigated with ab initio calculations (2016)
• Ab initio study of AlxMoNbTiV high-entropy alloys (2015)
• Monovacancy formation energies and Fermi surface topological transitions in Pd-Ag alloys (2015)
• Effect of Temperature Reversion on Hot Ductility and Flow Stress-Strain Curves of C-Mn Continuously Cast Steels (2015)
• Thermal spin fluctuation effect on the elastic constants of paramagnetic Fe from first principles (2015)
• Temperature dependent stacking fault energy of FeCrCoNiMn high entropy alloy (2015)
• Phase stability and magnetic behavior of FeCrCoNiGe high-entropy alloy (2015)
• Segregation, precipitation, and alpha-alpha ' phase separation in Fe-Cr alloys (2015)
• Alternative to the Kohn-Sham equations (2015)
• Understanding the martensitic phase transition of Ni-2(Mn1-xFex)Ga magnetic shape-memory alloys from theoretical calculations (2015)
• Theoretical investigation of the magnetic and structural transitions of Ni-Co-Mn-Sn metamagnetic shape-memory alloys (2015)
• Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys (2015)
• Tensile strain-induced softening of iron at high temperature (2015)
• Ab initio-predicted micro-mechanical performance of refractory high-entropy alloys (2015)
• Thermodynamics of the pseudobinary GaAs_1-xBi_x (0 ≤ x ≤ 1) alloys studied by different exchange-correlation functionals, special quasi-random structures and Monte Carlo simulations (2015)
• Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory (2015)
• Thermal surface free energy and stress of iron (2015)
• Empirical design of single phase high-entropy alloys with high hardness (2015)
• Elastic constants of random solid solutions by SQS and CPA approaches (2015)
• Ab initio prediction of the mechanical properties of alloys (2015)
• Ab initio determination of the elastic properties of ferromagnetic body-centered cubic Fe-Mn-Al alloys (2015)
• Magnetic origin of the chemical balance in alloyed Fe-Cr stainless steels (2014)
• Influence of manganese on the bulk properties of Fe-Cr-Mn alloys (2014)
• Influence of alloying elements Nb, Zr, Sn, and oxygen on structural stability and elastic properties of the Ti2448 alloy (2014)
• Stabilization of the tetragonal distortion of Fe chi Co1-chi alloys by C impurities (2014)
• Origin of the magnetostructural coupling in FeMnP0.75Si0.25 (2014)
• Theory for plasticity of face-centered cubic metals (2014)
• Epitaxial strain and composition-dependent magnetic properties of MnxGa1-x alloys (2014)
• Atomic-Level Understanding of Interfaces in the Synthesis of Crystalline Oxides on Semiconductors (2014)
• Cusp relation for the Pauli potential (2014)
• Flexibility of the quasi-non-uniform exchange-correlation approximation (2014)
• Kinetic arrest induced antiferromagnetic order in hexagonal FeMnP0.75Si0.25 alloy (2014)
• Generalized stacking fault energies of alloys (2014)
• Anomalous ideal tensile strength of ferromagnetic Fe and Fe-rich alloys (2014)
• Does Bi form clusters in GaAs1-xBix alloys? (2014)
• Ab initio design of elastically isotropic TiZrNbMoVx high-entropy alloys (2014)
• Anomalous elastic hardening in Fe-Co alloys at high temperature (2014)
• Magnetic ordering and physical stability of X2Mn1+xSn1-x (X = Ru, Os, Co, Rh, Ni, Pd, Cu, and Ag) Heusler alloys from a first-principles study (2013)
• Lattice parameters and relative stability of alpha '' phase in binary titanium alloys from first-principles calculations (2013)
• The effect of Al on the 475 degrees C embrittlement of Fe-Cr alloys (2013)
• Ideal strength of random alloys from first principles (2013)
• First-principles study of fcc-Ag/bcc-Fe interfaces (2013)
• Magnetic properties and temperature-dependent half-metallicity of Co2Mn(Ga(1-x)Z(x)) (Z = Si, Ge, Sn) from first-principles calculation (2013)
• Large magneto-chemical-elastic coupling in highly magnetostrictive Fe-Ga alloys (2013)
• Ab initio study of the surface properties of austenitic stainless steel alloys (2013)
• Adhesion of the iron-chromium oxide interface from first-principles theory (2013)
• Surface parameters of ferritic iron-rich Fe-Cr alloy (2013)
• Structural stability of NiCoFeCrAlx high-entropy alloy from ab initio theory (2013)
• Ab initio investigation of high-entropy alloys of 3d elements (2013)
• The effect of long-range order on the elastic properties of Cu3Au (2013)
• Ab initio investigation of the elastic properties of Ni3Fe (2013)
• Elastic anomalies in Fe-Cr alloys (2013)
• Tetragonality of carbon-doped ferromagnetic iron alloys (2012)
• Ab initio description of monovacancies in paramagnetic austenitic Fe-Cr-Ni alloys (2012)
• Microscopic theory of magnetism in the magnetocaloric material Fe₂P_1-xT_x (T = B and Si) (2012)
• Magnetic exchange interactions in B-, Si-, and As-doped Fe2P from first-principles theory (2012)
• Elastic anomalies and long/short-range ordering effects (2012)
• Composition dependent elastic modulus and phase stability of Ni2MnGa based ferromagnetic shape memory alloys (2012)
• Theoretical prediction of the elastic properties of body-centered cubic Fe-Ni-Mg alloys under extreme conditions (2012)
• On the icosahedral metal-phosphorus coordination in melliniite (2012)
• Formation and destabilization of Ga interstitials in GaAsN (2012)
• Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys (2012)
• Role of magnetic and atomic ordering in the martensitic transformation of Ni-Mn-In from a first-principles study (2012)
• Elastic properties of vanadium-based alloys from first-principles theory (2012)
• Determining the minimum grain size in severe plastic deformation process via first-principles calculations (2012)
• Phase stability of Ni-2(Mn1-xFex)Ga (2012)
• One-particle spectral function and analytic continuation for many-body implementation in the exact muffin-tin orbitals method (2012)
• Structure of ordered oxide on InAs(100) surface (2012)
• Interlayer potentials for fcc (111) planes of Pd-Ag random alloys (2012)
• A novel potential (2012)
• Stainless Steel Alloys from First-principles Theory (2012)
• First-principles study of solid-solution hardening in steel alloys (2012)
• Elastic parameters of paramagnetic iron-based alloys from first-principles calculations (2012)
• The Bain path of paramagnetic Fe-Cr based alloys (2011)
• Influence of magnesium on hydrogenated ScAl(1-x)Mg(x) alloys (2011)
• Absence of half-metallicity in defect-free digital magnetic heterostructures delta-doped with Cr and Mn (2011)
• Density functional study of vacancies and surfaces in metals (2011)
• Effect of long-range order on elastic properties of Pd(0.5)Ag(0.5) alloy from first principles (2011)
• Elastic properties of fcc Fe-Mn-X (X = Al, Si) alloys studied by theory and experiment (2011)
• Structural and elastic properties of Ni2+xMn1-xGa alloys (2011)
• Initial Oxidation of Fe-Al and Fe-Cr-Al Alloys (2011)
• Strongly enhanced magnetic moments in ferromagnetic FeMnP_0.5Si_0.5 (2011)
• Order–disorder induced magnetic structures of FeMnP_0.75Si_0.25 (2011)
• Dimer-T(3) reconstruction of the Sm/Si(100)(2 x 3) surface studied by high-resolution photoelectron spectroscopy and density functional theory calculations (2011)
• Surface core-level shifts on Ge(111)c(2 x 8) (2011)
• Thermo-physical properties of body-centered cubic iron-magnesium alloys under extreme conditions (2011)
• Density-functional study of bcc Pu-U, Pu-Np, Pu-Am, and Pu-Cm alloys (2011)
• Interplay between temperature and composition effects on the martensitic transformation in Ni(2+x)Mn(1-x)Ga alloys (2011)
• Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni(2)MnGa shape memory alloys from first principles (2011)
• Stacking fault energies of Mn, Co and Nb alloyed austenitic stainless steels (2011)
• Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys (2011)
• First-principles investigations of the five-layer modulated martensitic structure in Ni(2)Mn(Al(x)Ga(1-x)) alloys (2011)
• Theoretical investigation of the effects of composition and atomic disordering on the properties of Ni2Mn(Al1-xGax) alloy (2011)
• Tin-stabilized (1 x 2) and (1 x 4) reconstructions on GaAs(100) and InAs(100) studied by scanning tunneling microscopy, photoelectron spectroscopy, and ab initio calculations (2011)
• Surface properties of 3d transition metals (2011)
• Compressive Surface Stress in Magnetic Transition Metals (2011)
• Oxidized In-containing III-V(100) surfaces (2011)
• First-principles atomistic study of surfaces of Fe-rich Fe-Cr (2011)
• Alloying effects on the elastic parameters of ferromagnetic and paramagnetic Fe from first-principles theory (2011)
• Density-functional study of paramagnetic iron (2011)
• First-principles calculation of the structural stability of 6d transition metals (2011)
• Third element effect in the surface zone of Fe-Cr-Al alloys (2010)
• High temperature oxidation of Fe-Al and Fe-Cr-Al alloys (2010)
• Completeness of the exact muffin-tin orbitals (2010)
• Ab initio study of structural and magnetic properties of Si-doped Fe2P (2010)
• Magnetoelastic effects in Ni2Mn1+xGa1-x alloys from first-principles calculations (2010)
• Anomalous temperature dependence of elastic constant c₄₄ in V, Nb, Ta, Pd, and Pt (2010)
• Atomic structure of Yb/Si(100)(2X6) (2010)
• Alloying-driven phase stability in group-VB transition metals under compression (2010)
• Core-level shifts of the c(8 x 2)-reconstructed InAs(100) and InSb(100) surfaces (2010)
• Bismuth-stabilized c(2X6) reconstruction on a InSb(100) substrate (2010)
• First-principles study of the elastic properties of In-Tl random alloys (2010)
• First-principles investigation of the composition dependent properties of Ni2+xMn1-xGa shape-memory alloys (2010)
• First-principles determination of the α-α' interfacial energy in Fe-Cr alloys (2010)
• Ab initio and scanning tunneling microscopy study of an indium-terminated GaAs(100) surface (2010)
• Static equation of state of bcc iron (2010)
• Single-crystal elastic constants of ferromagnetic bcc Fe-based random alloys from first-principles theory (2010)
• Theoretical elastic moduli of ferromagnetic bcc Fe alloys (2010)
• Tuning the surface chemistry of Fe-Cr by V doping (2009)
• Elastic constants and anisotropy in FeNi alloys at high pressures from first-principles calculations (2009)
• Ab initio calculations of elastic properties of Ru1-xNixAl superalloys (2009)
• Assessing common density functional approximations for the ab initio description of monovacancies in metals (2009)
• Ab initio study of the elastic anomalies in Pd-Ag alloys (2009)
• Site occupancy, magnetic moments, and elastic constants of off-stoichiometric Ni2MnGa from first-principles calculations (2009)
• Magnetism-driven anomalous surface alloying between Cu and Cr (2009)
• Stability of body-centered cubic iron-magnesium alloys in the Earth's inner core (2009)
• Stability in bcc Transition Metals (2009)
• Rare earth elements in alpha-Ti (2009)
• Ab initio study of the phase stability in paramagnetic duplex steel alloys (2009)
• Stability and structure of rare-earth metal and Ba-induced reconstructions on a Si(100) surface (2009)
• Core-level shifts of InP(100)(2 x 4) surface (2009)
• A new material for hydrogen storage; ScAl_0.8Mg_0.2 (2009)
• Large magnetoelastic effects in paramagnetic stainless steels from first principles (2009)
• Ab initio calculations of elastic properties of bcc Fe-Mg and Fe-Cr random alloys (2009)
• Surface relaxation and stress for 5d transition metals (2009)
• Hardness and elastic properties of covalent/ionic solid solutions from first-principles theory (2008)
• Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations (2008)
• Melting of Na at high pressure from ab initio calculations (2008)
• Theoretical evidence of a superconducting transition in doped silicon and germanium driven by a variation of chemical composition (2008)
• Elastic properties of iron-rich hcp Fe-Mg alloys up to Earth's core pressures (2008)
• Anomalous bismuth-stabilized (2x1) reconstructions on GaAs(100) and InP(100) surfaces (2008)
• An ab initio study of S-substituted iron-nickel-silicon alloy at the Earth's inner core pressure (2008)
• Calculation of surface core-level shifts within complete screening (2008)
• Bismuth-stabilized (2x1) and (2x4) reconstructions on GaAs(100) surfaces (2008)
• Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems (2008)
• Stacking fault energy and magnetism in austenitic stainless steels (2008)
• Exceptional surface stability in late transition metal alloys driven by lattice strain (2008)
• Anomalous surface relaxation in hcp transition metals (2008)
• On the surface relaxation of transition metals (2008)
• Body-centered cubic iron-nickel alloy in Earth's core (2007)
• Effect of Zr on the properties of (TiZr)Ni alloys from first-principles calculations (2007)
• Predicting hardness of covalent/ionic solid solution from first-principles theory (2007)
• Energy dependence of exact muffin-tin-orbital structure constants (2007)
• Surface core-level shift of Pd at the AgcPd1-c(111) surface (2007)
• Ab initio calculations of the elastic properties of ferropericlase Mg(1-x)Fe(x)O (x<=0.25) (2007)
• Temperature dependent elastic properties of alpha-beryllium from first principles (2007)
• Structural stability of beta-beryllium (2007)
• Elastic properties of Fe-Mn random alloys studied by ab initio calculations (2007)
• Surface core-level shifts of GaAs(100)(2x4) from first principles (2007)
• Theoretical evidence of the compositional threshold behavior of FeCr surfaces (2007)
• Thermaelastic properties of ramdom alloys from first-principles theory (2006)
• Thermo-elastic properties of random alloys from first-principles theory (2006)
• Total energy calculations for systems with magnetic and chemical disorder (2006)
• Surface relaxation and surface stress of $4d$ transition metals (2006)
• Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures (2006)
• Ab initio calculations of elastic constants of the bcc V–Nb system at high pressures (2006)
• Magnetism of (FeCo)Si alloys: Extreme sensitivity on crystal structure (2006)
• The chemical potential in surface segregation calculations: AgPd alloys (2006)
• Evidence of large magnetostructural effects in austenitic stainless steels (2006)
• An atomistic approach to the initiation mechanism of galling (2006)
• Phase transformations between garnet and perovskite phases in the Earth's mantle: A theoretical study (2006)
• Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory (2006)
• Beating the miscibility barrier between iron and magnesium by high-pressure alloying (2005)
• Surface Energy and Stress Release by Layer Relaxation (2005)
• Ab initio calculation of elastic properties of solid He under pressure (2005)
• Fully relativistic implementation of the Exact MT-orbitals method (2005)
• Segregation at the PdAg(111) surface: Electronic structure calculations (2005)
• Ab initio calculation of the elastic properties of Al_{1-x}Li_x (x\le 0.20) random alloys (2005)
• Oxidation of plutonium dioxide (2004)
• First-principles phase diagram of the Ce-Th system (2004)
• Anomalous behaviour of lattice parameters and elastic contants in hcp Ag-Zn alloys (2004)
• Electronic and magnetic properties of bulk and (100) and (111) surfaces of MnPt3: An ab initio study (2004)
• Fist-principles elastic constants and phonons of delta-Pu (2004)
• Austenitic stainless steel from quantum mechanical calculations (2004)
• Ab initio electronic structure calculations of correlated (2003)
• Iron-Silica Interaction at Extreme Conditions and the Nature of the Electrically Conducting Layer at the base of Earth's Mantle (2003)
• Chemical composition-elastic property maps of austenitic stainless steels (2003)
• Calculation of surface stress for fcc transition metals (2003)
• Ab initio formation energies of Fe–Cr alloys (2003)
• Stainless steel optimization from quantum mechanical calculations (2003)
• Phase stability of Li(Mn_{100-x}Co_x)O_2 oxides: an ab initio study (2002)
• Elastic anomalies in Ag-Zn alloys (2002)
• Low-temperature crystal structure of CaSiO_3 perovskite (2002)
• Theoretical study of the high pressure structure of ScAlO_3 perovsikte (2002)
• Origin of octahedral tilting in orthorhombic perovskites (2002)
• Model structure of perovskites: cubic-orthorhombic phase transition (2002)
• Modeling of alloy steels (2002)
• Anisotropic lattice distortions in random alloys from first-principles theory - art. no. 156401 (2001)
• Metal surfaces: Surface, step and kink formation energies (2000)
• Steps, kinks, and segregation at metallic surfaces (2000)
• Size-dependent paramagnetic-ferromagnetic phase transition in palladium clusters (2000)
• Local kinetic-energy density of the Airy gas - art. no. 052511 (2000)
• Exchange energy in the local Airy gas approximation (2000)
• Stability of fcc (110) transition and noble metal surfaces (2000)
• Application of the exact muffin-tin orbitals theory: the spherical cell approximation (2000)
• Fully relativistic implementation of the Exact MT-orbitals method

Kapitel

• Applications of coherent potential approximation to HEAs (2016)
• Coherent Potential Approximation within the Exact Muffin-Tin Orbitals Theory (2005)
• Quantum-mechanical description of substitutional random alloys (2004)
• Ab initio study of stability of surfaces and nanostructures (2002)

Konferenser

• Deformation Properties of Austenitic Stainless Steels with Different Stacking Fault Energies (2018)
• Investigation of antiferromagnetic order in FeMnP0.75Si0.25 alloy for magnetocaloric application by first principles calculations (2015)
• The orthorhombic phase of CaSiO_ perovskite (2002)

Rapporter

• Ab initio formation energies of Fe-Cr alloys (2002)