Philosophical Magazine

Article	Citations
Electronic and thermoelectric properties of the layered Zintl phase CaIn2P2: first-principles calculations	105
Stark shift and exciton binding energy in parabolic quantum dots: hydrostatic pressure, temperature, and electric field effects	26
Theoretical and experimental study on phase stability of TiVZrMoW refractory high entropy alloy	25
Nanocrystalline gold with small size: inverse Hall–Petch between mixed regime and super-soft regime	21
Laguerre tessellations and polycrystalline microstructures: a fast algorithm for generating grains of given volumes	20
Microstructure evolution of 316L stainless steel during solid-state additive friction stir deposition	19
Spatio-temporal dynamics of jerky flow in high-entropy alloy at extremely low temperature	19
Electronic, optical and magnetic properties of PrXO3(X = V, Cr): first-principle calculations	19
Clarifying the nature of the Johari-Goldstein β-relaxation and emphasising its fundamental importance	17
Influence of vacancy on the mechanical and thermodynamic properties of PtAl2 from the first-principles investigation	17
Insights of electronic structures, mechanical properties and thermal conductivities of TM5SiB2(TM=V, Nb, and Ta) MAB phases	17
Thermodynamic phase diagram and thermoelectric properties of LiMgZ (Z = P, As, Bi): ab initio method study	17
Predicting the magnetism, structural, thermodynamic and electronic properties of new co-based Heuslers: first principle perspective	15
Dislocation structure and dynamics govern pop-in modes of nanoindentation on single-crystal metals	15
Theoretical study of structural, electronic and lattice dynamical properties of novel AlNiP half-Heusler alloy	15
Zeeman splitting, Zeeman transitions and optical absorption of an electron confined in spherical quantum dots under the magnetic field	15
Structure stability, mechanical properties and thermal conductivity of the new hexagonal ternary phase Ti2InB2 under pressure	14
Hot compressive deformation behaviour and constitutive equations of Mg–Pb–Al–1B–0.4Sc alloy	14
Effect of prior austenite grain size on the formation of carbide-free bainite in low-alloy steel	13
Linear and nonlinear optical properties of a single dopant in GaN conical quantum dot with spherical cap	13
The electronic properties and electron transport of sawtooth penta-graphene nanoribbon under uniaxial strain: ab-initio study	12
On the breakdown of the Nix-Gao model for indentation size effect	12
Effect of magnetic field on donor impurity-related photoionisation cross-section in multilayered quantum dot	12
Study the influence of oxygen-deficient (δ = 0.135) in SrFeO3-δ nanoparticles perovskite on structural, electrical and magnetic properties	12
Clarifying the definition of ‘transonic’ screw dislocations	12

On the strengthening and the strength reducing mechanisms at aluminium matrix composites reinforced with nano-sized TiCN particulates	11
Variations in the band gap of semiconducting glassy chalcogenides with composition	11
Austenite grain growth kinetics and mechanism of grain growth in 12Cr ultra-super-critical rotor steel	10
Pressure dependence of the electronic, optical, thermoelectric, thermodynamic properties of CsVO 3 : first-principles study	9
Magnetocaloric effect and magnetic properties of Dy2CoMnO6: Monte Carlo study	9
AlB2 and MgB2: a comparative study of their electronic, phonon and superconductivity properties via first principles	9
Nanosecond laser ablation of a metallic glass in water: a high time-resolved imaging study	9
Hot deformation induced microstructure evolution of a novel as-extruded Ni-based P/M superalloy	9
Effect of transition elements on dispersoid formation and elevated-temperature mechanical properties in 6082 aluminum alloy	9
Modelling the cyclic torsion of polycrystalline micron-sized copper wires by distortion gradient plasticity	9
Strain-tunable electronic, elastic, and optical properties of CaI2monolayer: first-principles study	8
Thermoelectric and optical properties of the SrS graphene by DFT	8
Effect of Ni/Fe ratio on microstructure, tensile flow and work hardening behaviour of tungsten heavy alloys in heat treated and swaged conditions	8
Glass-forming ability of Ni-Zr-Al alloys: the interplay of thermodynamic and geometric factors	8
Variation of average coordination number with liquid fraction for two-dimensional foams with finite contact angle	8
Deconvolution of temperature dependence of conductivity, its reduced activation energy, and Hall-effect data for analysing impurity conduction in n-ZnSe	8
Thermo-physical properties of ternary Al–Cu–Fe alloy in liquid state	8
Multi-scale iron-rich phases induce fine microstructures in Al-Zn-Mg-Cu-Fe alloys	8
Influence of precipitates on basal dislocation slip and twinning in AZ91 micro-pillars	8
Frictional contact problem of a rigid charged indenter on two dimensional hexagonal piezoelectric quasicrystals coating	8
Ferrimagnetism and reentrant phenomena in a tetragonal Ising nanoparticle	8
Structural heritage of metallic glasses and relevant crystals understood via the principal cluster	8
GdPtBi Heuslerene: mechanical stability, half-metallic, magneto-optic, and thermoelectric properties by DFT	8
Effect of doping Zn atom on the structural stability, mechanical and thermodynamic properties of AlLi phase in Mg–Li alloys from first-principles calculations	8
The response of boronized 34CrAlMo5-10 (EN41B) steel to nanoindentation, oxidation, and wear	8
Multiphase modelling of the growth kinetics of precipitates in Al-Cu alloys during artificial aging	7
On the mechanical response and intermetallic compound formation in Al/Fe interface: molecular dynamics analyses	7
Microstructure and mechanical properties of Al0.5CoCuNiTi high entropy alloy	7
DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce3XY perovskites	7
On the intermetallic constituents in the sodium-induced edge cracking of hot-rolled AA5182 aluminum alloys	7
Unraveling Mg 〈c + a〉 slip using neural network potential	7
Atomistic study on simultaneous achievement of partial crystallization and rejuvenated glassy structure in thermal process of metallic glasses	6
Effects on the evolution of microstructure and properties of low-silicon cast aluminum alloys in service	6
Migration behaviour of vacancies and damage structure recovery in a Fe-based Fe-Cr-Mn-Cu-Mo multi-component alloy	6
Magnetisation and magneto-transport measurements on CeBi single crystals	6
Network dilution and asymmetry in an efficient brain	6
The electric and magnetic field effects on the optical absorption in double QWs with squared, U-shaped and V-shaped confinement potentials	6
Phase diagrams and magnetisations of mixed spin nanoparticles with transverse field and crystal field	6
Microtwinning in the nickel-based superalloy CM247LC during compression tests	6
Bridge constant and atom between theoretical and experimental magnetism in Ni2MnSb Heusler alloy: DFT and EFT studies	6
Ground state phase diagrams and ferroelectric hysteresis loops behaviour of dendrimer superlattice: a Monte Carlo study	6
Understanding raft formation and precipitate shearing during double minimum creep in a γ′-strengthened single crystalline Co-base superalloy	6
High temperature and pressure study on structural and thermophysical properties of Co2XAl (X = Zr, Nb, Hf) Heusler materials by density functional theory calculations	6
Evolution of solidification structure, primary phase and wear properties of Sn–11wt%Sb alloy ingots under permanent magnet stirring	6
Improving the dispersoid distribution and recrystallization resistance of a Zr-containing 6xxx alloy using two-step homogenization	6
A dislocation assisted self-consistent constitutive model for the high-temperature deformation of particulate metal-matrix composite	6
Microstructure evolution and wear behaviour of VN strengthened 17-4PH stainless steel fabricated by metal injection molding	6
Effects of void shape and orientation on the elastoplastic properties of spheroidally voided single-crystal and nanotwinned copper	5
Effects of alloying elements on the generalised stacking fault energies of Pt: a first-principles study	5
Effects of hydrostatic pressure and temperature on the nonlinear optical properties of GaAs/GaAlAs zigzag quantum well	5

Adjusting the balance between strength and ductile of the tetragonal TiAl3 alloy: a first-principles investigation	5
Structure and properties of dislocations and the twin boundary on (101) in β-cyclotetramethylene tetranitramine	5
Structural, elastic, electronic and optical investigations of fluoride-perovskite NaBeF3: first-principles calculations	5
Electronic structure and magnetic properties of the quaternary perovskites LnMn3V4O12 (Ln = La, Nd and Gd)	5
The effects of elastic cycling in nanoindentation of a metallic glass	5
Amorphous silicon hexaboride at high pressure	5
Amorphous and ‘crystalline’ penta-silicene	5
A novel approach of high-voltage low-current electric energy input to synthesise cost-effective ultra-strong ductile material	5
CNT-reinforced Al-xZr (x = 0.25, 0.5 and 1 wt.%) surface composites fabricated by friction stir processing: microstructural, mechanical and wear characterisation	5
Texture evolution and corrosion behaviour of Sn–1.5 wt% Cr coatings containing Graphene oxide	5
Modelling and simulation of dynamic recrystallisation based on multi-phase-field and dislocation-based crystal plasticity models	5
Microstructure evolution and mechanical properties of low-silicon cast aluminium alloys with varying Mn contents	5
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin s	5
Prediction of residual stresses of second kind in deep drawing using an incremental two-scale material model	5
Backstresses in geologic materials quantified by nanoindentation load-drop experiments	5
Revealing the interface characteristic of the semi-coherent Co(111)/WC(0001) interface: a first principles investigation	5
Effect of temperature on the evolution dynamics of voids in dynamic fracture of single crystal iron: a molecular dynamics study	5
Stable nanocrystalline structure attainment and strength enhancement of Cu base alloy using bi-modal distributed tungsten dispersoids	5
Tuning of nonlinear optical characteristics of a cylindrical quantum dot by external fields and structure parameters	5
{101̄2} twinning in single-crystal titanium under shock loading	4
Texture-dependent dwell fatigue response of titanium	4
The role of electric current in the formation of white-etching-cracks	4
Effects of applied magnetic field and pressure on the diamagnetic susceptibility and binding energy of donor impurity in GaAs quantum dot considering the non-parabolicity model’s influence	4
Elongation improvement in nano bainite steel obtained from plastically deformed primary austenite	4
First-principles studies of Tin+1SiNn (n = 1, 2, 3) MAX phase	4
Study of the ductility enhancement of 5A90 Al–Mg–Li alloy sheets with stress relaxation	4
Direct experimental evidence of phonon–phason coupling in an Al-Pd-Mn icosahedral quasicrystal	4
Pressure effects on structure, mechanical properties and thermal conductivity of V2SnC: a first-principles study	4
Phase field mechanics of residually stressed ceramic composites	4
Robust half-metallicity in CoZrMnZ (Z = P, As and Sb) quaternary Heusler alloys	4
Texture transition in Al–Mg alloys: effect of magnesium	4
An advanced dislocation density-based approach to model the tensile flow behaviour of a 64.7Ni–31.96Cu alloy	4
An approach to the elastic field of a hybrid dislocation	4
The effect of in-doping on the quantum information entropy of hydrogenic impurity states in the InxGa1-xN semiconductor quantum dot	4
Buckling of a tilted line of confined hard spheres	4
Solidification simulation of single-phase Fe–Co–Cr–Ni–V high entropy alloy	4
Electron spin and donor impurity effects on the absorption spectra of pseudo-elliptic quantum rings under magnetic field	4
Analysis of microstructure, kinetics of isothermal solidification and mechanical properties of IN718/MBF-20/SS316L TLP joints	4
Phenomenological approach of the thermodynamic properties of the charge density wave systems	4
Synthesis, structure, and physical properties of bilayer molybdate Sr3Mo2O7 with flat-band	4
Structural and magnetic characterisation of Co substituted Ni2MnSb Heusler alloy: effect of cobalt substitution on magnetism and Curie temperature	4
EBSD Microstructural studies on quenched-tempered API 5L X65 pipeline steel	4
Intensity characterisation of polarisation vortex formation and evolution in ferroelectric nanofilms	4
3D processing map and hot deformation behaviour of a new type Al–Zn–Mg alloy	4
Effect of temperature on the neutron irradiation-induced cavities in tungsten	4
Texture and grain boundary engineering in electrodeposited SnCu coatings and its effect on coating corrosion behaviour	4
Misorientation dependence of the grain boundary migration rate: role of elastic anisotropy	4
Atomistic simulation of crack propagation in CNT reinforced nanocrystalline aluminum under uniaxial tensile loading	4
Effects of rare earth elements (Ce, La) on microstructure and mechanical properties in compacted graphite iron	4
Driving force of zero-macroscopic-strain deformation twinning in face-centred-cubic metals	3
Analysis of temperature effect on isothermal solidification completion time during transient liquid phase bonding	3
Thermodynamic behaviour of a D2+ molecular complex in quantum rings under the combined effects of nonresonant intense laser field radiation and electric field	3
Half-metallic ferromagnetism in cubic perovskite type NdInO3	3
New insight into the role of inclusions in hydrogen-induced degradation of fracture toughness: three-dimensional imaging and modeling	3
Graphene to graphite; a layer by layer experimental measurements and density function theory calculations of electric conductivity	3
Effect of chromium coating roughness and thickness on interfacial heat transfer behaviour of sub-rapid solidification process	3
Nanoindentation characteristics of nanocrystalline tungsten via atomistic simulation	3
Effect of plasma carbonitriding on the high-temperature tribological properties of a TiAlCrN coating on 300M steel by multi-arc ion plating	3
Accessing the non-ergodicity factor of o-terphenyl via multi-line nuclear γ-resonance time-domain interferometry	3
Formation of low-temperature deformation-induced segregations of nickel in Fe–Ni-based austenitic alloys	3
Evolution of a self-assembled chessboard nanostructure spinel in a CoFeGaMnZn multicomponent oxide	3
Effects of pressure-temperature protocols on the properties of crystals and ageing effects – an analogy with glasses	3
Revealing boron adsorption on the α-Ti(0001) surface by first-principles calculations	3
Closed-form functions of cross-scale indentation scaling relationships based on a strain gradient plasticity theory	3
Role of temperature and precipitates on the evolution of microstructure and texture during grain growth of Mg–3Al–0.2Ce alloy	3
Interface stress effect tuning and enhancing the energy dissipation of staggered nanocomposites	3
Molecular dynamics simulation of the growth and diffusion mechanisms of Fe–Cu bimetallic nanoparticles	3
Creep properties and deformation mechanisms of single-crystalline γ′-strengthened superalloys in dependence of the Co/Ni ratio	3
Geometry tailored magneto-optical absorption spectra of elliptically deformed double quantum rings	3
Straight and curved disclinations and dislocation equivalents	3
Electrochemical impedance spectroscopy study of AgI–Ag2O–MoO3 glasses: understanding the diffusion, relaxation, fragility and power law behaviour	3
Probing the dynamics of B2O3 across the glass transition: an X-ray photon correlation spectroscopy study	3
The near singular boundaries in BCC iron	3
Numerical simulations on the high-frequency dynamic mechanical response of single-crystalline Ni–Mn–Ga samples	3
On the electrical conductivity of metals with a rough surface	3
The role of topological defects on the mechanical properties of single-walled carbon nanotubes	3
Magnetic phase transitions of phosphorene-like nano-structure: Monte Carlo study	3
Ground and two low-lying excited states binding energy in (Al,Ga)N/AlN double quantum wells: temperature and electric field effects	3
Small-scale deformation behaviour of the AlCoCrFeNi2.1 eutectic high entropy alloy	3
Extrinsic plastic hardening of polymer thin films in flat punch indentation	3

Stability of polarisation vortex in ferroelectric nanofilm under stress or curled electric field	3
A micropolar continuum model of diffusion creep	3
Enhancement of superconductivity by electronic nematicity in cuprate superconductors	3
Microstructural characterisation and mechanical properties of Ti-5Al-5V-5Mo-3Cr built by wire and arc additive manufacture	3
On the evolution of protective oxide chemistry and corrosion resistance of electrodeposited FeCrMnNiCo-carbon nanotube composite coatings	3
Finite-temperature first-principles calculations of Al 〈100〉 symmetric tilt grain-boundary energy	3
Fine tungsten precipitates in the matrix phase and their influence on the mechanical properties of a tungsten heavy alloy	3
Strain dependences of electronic properties, band alignments and thermal properties of bilayer WX2 (X = Se, Te)	3
Atomistic study on the anomalous temperature-dependent dynamic tensile strength of ice under shock loading	3
On the use of autocorrelation functions, permeability tensors, and computed tomography to characterise the anisotropy of diesel particulate filter materials	3
The investigation of magnetic phase transitions and magnetocaloric properties in high-pressure annealed MnNiFeGe alloy	3
Constitutive equation and microstructure analysis of Al0.6CoCrFeNi high entropy alloy during hot deformation	3
Non-hydrodynamic modes in viscoelastic behaviour of simple fluids	3
The electronic, magnetic and half-metallic predictions of Mx (M = Ag, Cd, Y, Zr, Nb, and x = 0, 0.125, 0.25, 1)W1-xSn alloys	3
Effects of aging temperature and grain boundary character on carbide precipitation in a highly twinned nickel-based superalloy	2
Band engineering of modified rhombohedral Cu4Mn2Te4: ab initio approach	2
Tensorial permeability microstructure model considering crystallographic texture and grain size for evaluation of magnetic anisotropy in polycrystalline steels	2
Investigation of structural and optical properties of deposited mercury sulphide thin layers as a function of growth time	2
The Fowler–Nordheim plot behaviour from virtual field emitters arrays of zinc oxide nanorods mixed with carbon nanotubes	2
Estimation of surface tension for high temperature melts of the binary Ag-X alloys	2
Subsurface defect evolution and crystal-structure transformation of single-crystal copper in nanoscale combined machining	2
On the formation of large grain structure after friction stir processing of ultrafine-grained aluminium alloy	2
Effect of Mo concentration on structural, mechanical, electronic and magnetic properties of Fe2B: a first-principles study	2
Solving the corrosion behaviour and cobalt content correlation anomaly in electrodeposited Ni–Co coatings by analysis of coating micro-texture, strain and grain boundary constitution	2
An investigation on microstructure and mechanical properties of 316 stainless steel: a comparison between ultrasonic treatment and thermal annealing	2
Application of fractional Fowler-Nordheim law on field electron emission from tungsten and lanthanum hexaboride nano-scale emitters	2
Electronic and optical responses of laser dressed triple concentric quantum rings in electric field	2
A novel approach to analyse combined pre and post strain rate dependent phase transformation in uniaxially deformed AISI 304 stainless steel using XRD and EBSD	2
Equilibrium states of confined ions in two dimensions	2
Investigation of structural, electronic, magnetic, elastic and thermodynamic properties of Mn3GaN antiperovskite by first principle and Monte Carlo simulations	2
Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies	2
Thermodynamic behaviour of solid–liquid grain boundary grooves	2
Magnetic properties of the David star in the 2D-Kagome lattice	2
Rearrangement of fatigue dislocation structure in a pure-aluminium single crystal associated with change in deformation temperature	2
Microcrack initiation mechanism in hydrogen induced cracking in nickel	2
Electronic and optical properties of an electro-magnetic non-uniform narrow quantum ring under repulsive scattering centre	2
Electrical conductivity and Hall effect in n-type CdS	2
Studies on spin Hamiltonian parameters and local structures for v4+ in BaCl2-BaO-B2O3 glasses at various BaCl2 compositions	2
Effect of different interlayers on microstructure and mechanical properties of diffusion-bonded joints between SiC and 316LN	2
First-principles study of electronic, mechanical and piezoelectric properties of Janus MoSH	2
Evolution of voids in single-crystal iron under uniaxial, biaxial and triaxial loading conditions	2
Faceting of twin interfaces in rolled pure magnesium	2
The one-dimensional hydrogenic impurity states confined at one end of the InAs quantum well	2
Effect of M site cation ordering on the lattice dynamical properties of the tetragonal Sr2MO4 (M=Cr, Fe, Co, Mo, and Sn) crystals	2
Generalised plane strain embedded in three-dimensional anisotropic elasticity	2
Effects of vacancies on structural, electronic, mechanical, and thermodynamic properties of C40-VSi 2	2
Microstructure and mechanical properties of Al–Co–Cr–Fe–Ni–(Nb–Ti) high entropy alloys	2
On the formation of temperature-induced defects at the surface of TEM specimens prepared from TiAl using high-energy Gallium and low-energy Argon ions	2
Multi-scale modelling of creep cavity nucleation and growth in polycrystalline Type 316 stainless steel	2
Weathering induced morphological modification on the thermal diffusivity of natural pyrrhotite: a thermal lens study	2
Predicting radiation damage in beryllium	2
‘Turbulent’ shear flow of solids under high-pressure torsion	2
A new form of pseudopotential for the study of lattice mechanical properties of transition metals	2
Elastic anisotropy, electronic and magnetic behaviours of ferromagnetic Europium Niobate EuNbO3 in orthorhombic structure: DFT + U, MFA and QTAIM studies	2
On friction stir welding of a medium manganese austenitic steel	2
Nanosized oxide phases in oxide-dispersion-strengthened steel PM2000	2
Tridimensional electric field effect on diamagnetic susceptibility and polarisability of a donor impurity in a double quantum dot	2
Influence of strain path change on static recrystallisation behaviour of an extruded pure magnesium	2
Temperature-dependence of plasticity and fracture in an Al-Cu-Li alloy	2
Evaluation of mechanical properties of Bi12SiO20sillenite using first principles and nanoindentation	2
Designing damping capacity in high strength Fe–Mn based alloys by controlling crystal defect configurations	2
Pancharatnam metals with integer and fractional quantum Hall effects	2
Anomalous dependence of thermoelectric parameters on carrier concentration and electronic structure in Mn-substituted Fe2CrAl Heusler alloy	2
The effects of chemical disorder and external loading conditions on the structural transformation between HCP and FCC phases in CrCoFeNi high-entropy alloys: a first-principles study	2
A constitutive framework for steady-state creep in coarse-grained zirconium alloys under irradiation	2
The microstructure, melting properties and wettability of Sn–3.5Ag–0.7Cu–xIn lead-free solder alloys	2
Arrangements of three to six cubes with maximum disorientation angles	2
Whereabouts of missing atoms in a laser-injected Si (Part III)	2
Some thermodynamical peculiarities at the Lifshitz topological transitions in trigonally warped AB-stacked bilayer graphene and graphite near K points	2
Flow serrations of rejuvenation behaviour through cryogenic thermal cycling for Zr-based bulk metallic glass	2
Persistent currents in the presence of the radial electric fields of charged rods and off-centre positively and negatively charged impurities	2
Boundary equation from a lattice model and modification of the Peierls equation	2
Migration energy of a self-interstitial atom in α-iron estimated by in situ observation of interstitial clusters at low temperatures using high-voltage electron microscopy	2
Magnetic-field-induced surface quantum states in organic conductors	2
Transient heat flow parameters and microstructure of the upward solidified eutectic Al–Si alloy: a theoretical and experimental study	2
A new approach to design multicomponent metallic glasses using the mendeleev number	2
Measuring the imaginary-time dynamics of quantum materials	2
Properties and electronic structure of Al/Mo2C interfaces: insights from first principle simulation	2
What can we learn from the exclusion volume of fluctuations and precipitates?	2
Electronic structures and optical properties of doped CuInTe2 chalcopyrite materials: density functional calculations	2
Iodine doping of CsPbBr3: toward highly stable and clean perovskite single crystals for optoelectronic applications	1
Precipitation strengthening in Mg-Sn alloys with multiple precipitate types	1
Investigations of wear properties of immiscible monotectic Al-10Bi alloy	1
Finite element simulation of the Portevin–Le Chatelier effect in highly reinforced metal matrix composites	1
Dynamics of smectic-C liquid crystals in a stochastic magnetic field	1
Whereabouts of missing atoms in a laser-injected Si (part IV): interaction of plasma Si with dislocations in a laser-injected Si	1
Investigation on nonlinear optical properties of symmetric and asymmetric double V-shaped AlxGa1-xAs/GaAs potential wells with structural parameters and external electromagnetic	1
Effect of stable stacking fault energy and crystal orientation on fracture behaviour of thin metallic single crystals	1
Evolution of texture and phase constitution in Ni-P coatings with phosphorous addition and its effect on the coating corrosion behaviour	1
Processing of IN718/Ti–6Al–4V bimetallic joint using transient liquid phase bonding: effect of bonding temperature on the microstructure and mechanical properties	1
Electronic, magnetic and elastic calculations on half-metallic Heusler Ti2RuTl compound	1
Microstructural characterisation of 160 MeV oxygen irradiated niobium	1
Formulation and a new solving approach to the problem of the wetting-induced deformation	1
Deformation of a nanocube with a single incoherent precipitate: role of precipitate size and dislocation looping	1
Utilising physics-informed neural networks for optimisation of diffusion coefficients in pseudo-binary diffusion couples	1