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  • 1.
    Al-Zoubi, Noura
    et al.
    Tafila Tech Univ, Dept Appl Phys, Tafila, Jordan..
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Li, Wei
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Elastic properties of 4d transition metal alloys: Values and trends2019Ingår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 159, s. 273-280Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Using the Exact Muffin-Tin Orbitals method within the Perdew-Burke-Ernzerhof exchange-correlation approximation for solids and solid surfaces (PBEso1), we study the single crystal elastic constants of 4d transition metals (atomic number Z between 39 and 47) and their binary alloys in the body centered cubic (bcc) and face centered cubic (fcc) structures. Alloys between the first neighbors Z(Z + 1) and between the second neighbors Z(Z + 2) are considered. The lattice constants, bulk moduli and elastic constants are found in good agreement with the available experimental and theoretical data. It is shown that the correlation between the relative tetragonal shear elastic constant C-fcc'-2C(bcc)' and the structural energy difference between the fcc and bcc lattices Delta E is superior to the previously considered models. For a given crystal structure, the equiatomic Z(Z + 2) alloys turn out to have similar structural and elastic properties as the pure elements with atomic number (Z + 1). Furthermore, alloys with composition Z(1-x)(Z + 2)(x) possess similar properties as Z(1-2x)(Z + 1)(2x). The present theoretical data on the structural and the elastic properties of 4d transition metal alloys provides consistent input for coarse scale modeling of material properties.

  • 2.
    Huang, Shuo
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden..
    Huang, He
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Sci & Technol Surface Phys & Chem Lab, Mianyang 621900, Peoples R China..
    Holmström, Erik
    Sandvik Coromant R&D, S-12680 Stockholm, Sweden..
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary..
    Mechanical performance of FeCrCoMnAlx high-entropy alloys from first-principle2018Ingår i: Materials Chemistry and Physics, ISSN 0254-0584, E-ISSN 1879-3312, Vol. 210, s. 37-42Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The elastic parameters and ideal tensile strength in the 10011 direction for the body-centered cubic solid solution phase of FeCrCoMnAlx (0.6 <= x <= 1.5) high-entropy alloys are determined using first-principle alloy theory. Based on the estimated theoretical Curie temperatures, all alloys considered here are predicted to order ferromagnetically at room temperature. The mechanical behaviors are analyzed through the single-crystal and polycrystalline elastic moduli, Pugh ratio, and Debye temperature by making use of a series of phenomenological models. High ideal tensile strength is found for the equiatomic FeCrCoMnAl system, and the intrinsic strength increases with decreasing Al content.

  • 3.
    Li, Xiaojie
    et al.
    Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China.;KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden..
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Li, Ruihuan
    Changzhou Vocat Inst Mechatron Technol, Inst Mold Technol, Changzhou 213164, Peoples R China..
    Zhao, Jijun
    Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary..
    Understanding the mechanical properties of reduced activation steels2018Ingår i: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 146, s. 260-272Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Reduced activation ferritic/martensitic (RAFM) steels are structural materials with potential application in Generation-IV fission and fusion reactors. We use density-functional theory to scrutinize the micro-mechanical properties of the main alloy phases of three RAFM steels based on the body-centered cubic FeCrWVMn solid solution. We assess the lattice parameters and elastic properties of ferromagnetic alpha-Fe and Fe91Cr9, which are the main building blocks of the RAFM steels, and present a detailed analysis of the calculated alloying effects of V, Cr, Mn, and W on the mechanical properties of Fe91Cr9. The composition dependence of the elastic parameters is decomposed into electronic and volumetric contributions and studied for alloying levels that cover the typical intervals in RAFM steels. A linear superposition of the individual solute effects on the properties of Fe91Cr9 is shown to provide an excellent approximation for the ab initio values obtained for the RAFM steels. The intrinsic ductility is evaluated through Rice's phenomenological theory using the surface and unstable stacking fault energies, and the predictions are contrasted with those obtained by empirical criteria. Alloying with V or W is found to enhance the ductility, whereas additional Cr or Mn turns the RAFM base alloys more brittle.

  • 4.
    Li, Xiaojie
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Hao, Shengzhi
    Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
    Zhao, Jijun
    Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China..
    Johansson, Börje
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden..
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap. Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary..
    First-principles study of crystal-face specificity in surface properties of Fe-rich Fe-Cr alloys2019Ingår i: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 3, nr 3, artikel-id 034401Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    A density-functional theory investigation of the (100) and (110) surfaces of the body-centered cubic (bcc) Fe1-xbCrxb binary alloys, x(b) <= 15 at.%, is reported. The energies and segregation energies of these surfaces were calculated for chemically homogeneous concentration profiles and for Cr surface contents deviating from the nominal one of the bulk. The implications of these results for the surface alloy phase diagram are discussed. The surface chemistry of Fe-Cr(100) is characterized by a transition from Cr depletion to Cr enrichment in a critical bulk Cr composition window of 6 < x(b) < 9 at.%. In contrast, such threshold behavior of the surface Cr content is absent for Fe-Cr(110) and a nearly homogeneous Cr concentration profile is energetically favorable. The strongly suppressed surface-layer relaxation at both surfaces is shown to be of magnetic origin. The compressive, magnetic contribution to the surface relaxation stress is found to correlate well with the surface magnetic moment squared at both surface terminations. The stability of the Cr surface magnetic moments against bulk Cr content is clarified based on the surface electronic structure.

  • 5.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    First-principles study of the third-order elastic constants and related anharmonic properties in refractory high-entropy alloys2018Ingår i: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 142, s. 29-36Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The third-order elastic constants (TOECs) and elastic anharmonic behavior in four body-centered cubic refractory high-entropy alloys (HEAs) based on elements of the fourth, fifth, and sixth groups are investigated using density-functional simulations. We find that the values of the TOECs C-111 are the largest in magnitude among the studied six independent TOECs and strongly increase with increasing average valence electron concentration (VEC). Interestingly, the TOEC C-456 undergos a sign change as a function of the VEC. Using the obtained TOECs, we investigate the mode Griineisen constants gamma(i) as well as the low temperature limit (gamma) over bar, derive the long-wavelength acoustic nonlinearity parameters a, and reveal the pressure derivatives of effective elastic constants and polycrystalline moduli as a function of the VEC. Our results show that,6 displays a different directional order along the pure mode [100], [110], and [111] directions for the four considered refractory HEAs. Furthermore, we show that the directional order of,8 is not correlated to the crystal symmetry. With the help of the obtained pressure derivatives of polycrystalline moduli, we predict the low temperature volume expansion coefficient.

  • 6.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Third-order elastic constants and anharmonic properties of three fcc high-entropy alloys from first-principles2018Ingår i: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 764, s. 906-912Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Third-order elastic constants (TOECs) are very important for understanding the nonlinear mechanical response of materials and evaluating the anharmonicity of crystal lattices. Here, we are concerned with investigating the six independent TOECs and related anharmonic properties of three face-centered cubic (fcc) high-entropy alloys (HEAs), namely CrFeCoNi, CrMnFeCoNi, and Cr10Mn40Fe40C10, using density-functional simulations. To benchmark computational accuracy, three ab initio codes are used to obtain the complete set of TOECs for fcc Ni. For the HEAs, we observe that the TOECs C-123 and C-456 are positive, and C-123 is particularly large. The Cauchy relations for the TOECs are partially satisfied for the three studied HEAs. With the help of the derived TOECs, the average TOECs for an isotropic polycrystal are estimated. Using the obtained TOECs, we reveal the pressure derivatives of the effective second-order elastic constants and polycrystalline moduli as well as derive the nonlinearity constant delta. The obtained pressure derivative of bulk modulus agrees very well with the available experimental data for CrMnFeCoNi. For the three considered HEAs, delta along high-symmetry directions orders as delta([011]) > delta([111]) > delta ([100]).

  • 7.
    Li, Xiaoqing
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Irving, Douglas L.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. KTH, Skolan för teknikvetenskap (SCI), Tillämpad fysik.
    First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys2018Ingår i: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 8, artikel-id 11196Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    High-entropy alloys offer a promising alternative in several high-technology applications concerning functional, safety and health aspects. Many of these new alloys compete with traditional structural materials in terms of mechanical characteristics. Understanding and controlling their properties are of the outmost importance in order to find the best single-or multiphase solutions for specific uses. Here, we employ first-principles alloy theory to address the micro-mechanical properties of five polymorphic high-entropy alloys in their face-centered cubic (fcc) and hexagonal close-packed (hcp) phases. Using the calculated elastic parameters, we analyze the mechanical stability, elastic anisotropy, and reveal a strong correlation between the polycrystalline moduli and the average valence electron concentration. We investigate the ideal shear strength of two selected alloys under shear loading and show that the hcp phase possesses more than two times larger intrinsic strength than that of the fcc phase. The derived half-width of the dislocation core predicts a smaller Peierls barrier in the fcc phase confirming its increased ductility compared to the hcp one. The present theoretical findings explain a series of important observations made on dual-phase alloys and provide an atomic-level knowledge for an intelligent design of further high-entropy materials.

  • 8.
    Li, Xiaoqing
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Schönecker, Stephan
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Li, Wei
    Varga, Lajos K.
    Irving, Douglas L.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Tensile and shear loading of four fcc high-entropy alloys: A first-principles study2018Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, nr 9, artikel-id 094102Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Ab initio density-functional calculations are used to investigate the response of four face-centered-cubic (fcc) high-entropy alloys (HEAs) to tensile and shear loading. The ideal tensile and shear strengths (ITS and ISS) of the HEAs are studied by employing first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. We benchmark the computational accuracy against literature data by studying the ITS under uniaxial [110] tensile loading and the ISS for the [11 (2) over tilde](111) shear deformation of pure fcc Ni and Al. For the HEAs, we uncover the alloying effect on the ITS and ISS. Under shear loading, relaxation reduces the ISS by similar to 50% for all considered HEAs. We demonstrate that the dimensionless tensile and shear strengths are significantly overestimated by adopting two widely used empirical models in comparison with our ab initio calculations. In addition, our predicted relationship between the dimensionless shear strength and shear instability are in line with the modified Frenkel model. Using the computed ISS, we derive the half-width of the dislocation core for the present HEAs. Employing the ratio of ITS to ISS, we discuss the intrinsic ductility of HEAs and compare it with a common empirical criterion. We observe a strong linear correlation between the shear instability and the ratio of ITS to ISS, whereas a weak positive correlation is found in the case of the empirical criterion.

  • 9.
    Qin, Gang
    et al.
    Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China..
    Chen, Ruirun
    Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China.;Harbin Inst Technol, State Key Lab Adv Welding & Joining, Harbin 150001, Heilongjiang, Peoples R China..
    Liaw, Peter K.
    Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA..
    Ga, Yanfei
    Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA..
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Zheng, Huiting
    Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China..
    Wang, Liang
    Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China..
    Su, Yanqing
    Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China..
    Guo, Jingjie
    Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China..
    Fu, Hengzhi
    Harbin Inst Technol, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China..
    A novel face-centered-cubic high-entropy alloy strengthened by nanoscale precipitates2019Ingår i: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 172, s. 51-55Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    A new single-phase face-centered-cubic (FCC) Co9Cr7Cu36Mn25Ni23 [atomic percent, similar hereinafter] high-entropy alloy (HEA) was prepared by arc melting. A uniform distribution of nanometer-sized precipitates was achieved. The tensile yield strength, ultimate tensile strength, and elongation were 401 MPa, 700 MPa, and 36%, respectively. The energy-dispersive spectrometer results showed that the nano-precipitates were rich in Co and Cr elements. Moreover, the crystal-forming behavior and the nanoscale-precipitates-forming mechanism were revealed. Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  • 10.
    Schönecker, Stephan
    et al.
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Richter, Manuel
    IFW Dresden, D-01069 Dresden, Germany.;Dresden Ctr Computat Mat Sci, D-01069 Dresden, Germany..
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. KTH, Skolan för teknikvetenskap (SCI), Tillämpad fysik.
    Lattice dynamics and metastability of fcc metals in the hcp structure and the crucial role of spin-orbit coupling in platinum2018Ingår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 97, nr 22, artikel-id 224305Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We investigate the lattice dynamical properties of Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au in the nonequilibrium hcp structure by means of density-functional simulations, wherein spin-orbit coupling (SOC) was considered for Ir, Pt, and Au. The determined dynamical properties reveal that all eight elements possess a metastable hcp phase at zero temperature and pressure. The hcp Ni, Cu, Rh, Pd, and Au previously observed in nanostructures support this finding. We make evident that the inclusion of SOC is mandatory for an accurate description of the phonon dispersion relations and dynamical stability of hcp Pt. The underlying sensitivity of the interatomic force constants is ascribed to a SOC-induced splitting of degenerate band states accompanied by a pronounced reduction of electronic density of states at the Fermi level. To give further insight into the importance of SOC in Pt, we (i) focus on phase stability and examine a lattice transformation related to optical phonons in the hcp phase and (ii) focus on the generalized stacking fault energy (GSFE) of the fcc phase pertinent to crystal plasticity. We show that the intrinsic stable and unstable fault energies of the GSFE scale as in other common fcc metals, provided that the spin-orbit interaction is taken into account.

  • 11. Wei, D.
    et al.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Jiang, J.
    Heng, W.
    Koizumi, Y.
    Choi, W. -M
    Lee, B. -J
    Kim, H. S.
    Kato, H.
    Chiba, A.
    Novel Co-rich high performance twinning-induced plasticity (TWIP) and transformation-induced plasticity (TRIP) high-entropy alloys2019Ingår i: Scripta Materialia, ISSN 1359-6462, E-ISSN 1872-8456, Vol. 165, s. 39-43Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The equiatomic CoCrMnNiFe high-entropy alloy (HEA) has attracted much attention owing to its exceptional mechanical properties. Here, we designed novel face-centered cubic (fcc) phase Co-rich non-equiatomic CoCrMnNiFe HEAs with tensile properties superior to the counterparts, derived from lowering stacking fault energy (SFE) via modifying constituent concentrations. The decrease of Mn, Ni, Fe meanwhile increase of Co, Cr concentrations does reduce the SFE value, based on ab initio and thermodynamics calculations. Hereinto, Co 35 Cr 20 Mn 15 Ni 15 Fe 15 and Co 35 Cr 25 Mn 15 Ni 15 Fe 10 HEAs overcame the strength-ductility trade-off, contributing to twinning-induced plasticity (TWIP) or transformation-induced plasticity (TRIP) effects, respectively. The present study sheds light on developing high performance HEAs.

  • 12. Zhao, W.
    et al.
    Li, Wei
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
    Li, Xiaoqing
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Gong, S.
    Vitos, Levente
    KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap.
    Sun, Z.
    Thermo-mechanical properties of Ni-Mo solid solutions: A first-principles study2019Ingår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 158, s. 140-148Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The mechanical strength of Ni-based single-crystal superalloys under service condition is related to the thermo-mechanical properties of the disordered γ matrix. Here we use density functional theory and quasi-harmonic approximation to determine the temperature-dependent bulk moduli and generalized stacking fault energies (GSFEs) of Ni-Mo solid solutions. We show that the increasing temperatures between 1000 K and 1400 K cause evident reductions in the bulk moduli and planar fault energies of Ni-Mo alloys. Furthermore, their negative slopes versus temperature are gradually diminished with increasing Mo concentration except that of the unstable stacking fault energy. Adopting recent theoretical models for twinning based on GSFE, increasing temperature enhances the twinnability of low-Mo alloys but has limited influences in the case of high-Mo alloys. The composition-dependent thermal expansion, the thermal electronic excitation and the magnetic transition are shown to be the main factors rendering the complex variations in the elastic properties and twinning behavior of Ni-Mo solid solution with temperature.

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