Mechanism Of Phase Transition Research Articles

Evidence for a Pressure-Induced Phase Transition in the Highly Distorted TlNiO3 Nickelate

Rare-earth perovskite nickelates RNiO3 (R stands for Y, rare earths, Tl or Bi) have attracted wide attention in the past few decades because of their unique electronic properties that emerge from the insulator–metal transition (IMT). This transition can be tuned by chemical substitutions or by external variables, like pressure and temperature, but the mechanism of this transition still remains debated. While most previous studies focused on nickelates with partially filled 4f cations on the R site, here we studied the mechanism of the pressure-induced phase transition on a rare Tl3+ nickelate, which comprises fully filled 4f orbitals. We probed the pressure-induced structural and electronic changes taking place at the bulk, medium, and local atomic level at room temperature by using synchrotron X-ray diffraction (XRD), X-ray absorption near edge structure (XANES), and extended X-ray absorption fine structure (EXAFS) as probing techniques, respectively. High-resolution XRD data under ambient conditions show evidence for the monoclinic phase of TlNiO3, as characterized by the charge ordering between Ni3−δ and Ni3+δ in the insulator regime. High-pressure XRD data elucidated an anomaly in the evolution of the lattice parameters at 10.8 GPa, which we assigned to the structural transition P21/n → Pbnm. High-pressure EXAFS data at the Ni K-edge provide a solid proof for a short-order charge disproportionation under near ambient conditions. The Ni–O pair-bond compression curves unveiled an isotropic overlapping Ni t2g6eg1 → O 2p, with an anomaly at 10.8 GPa. The pressure evolution of the bond-distance variance (Debye–Waller exponents) lodged a hardening at this pressure point, suggesting constrained atomic displacements in the average range of ±0.04(5) Å. We propose that this reduced motional freedom could be linked to an electron–phonon coupling, which is the driving force behind the mechanisms of the IMT. We demonstrated that the XANES technique can be applied to ascertain the pressure-induced transition, by tracking the anomalous behavior of the position and width (full width at half-maximum) of the XANES features.

Structural, in-situ Raman spectroscopy and XPS studies on ZrW2-xMoxO8 ceramics with tunable negative thermal expansion properties

This study presents an analysis of the characterization and crystal structure of a series of materials, namely ZrW2-xMoxO8 (0 ≦ x ≦ 1). The isotropic coefficient of thermal expansion of these materials exhibited a systematic and progressive approach from negative values to zero thermal expansion, which is dependent on the increasing value of x. The range of the linear coefficient of thermal expansion, αl, for the entire series was observed to be between −8.44 × 10−6/°C and approximately −4.0 × 10−6/°C. In-situ X-ray diffraction and In-situ Raman spectroscopy were used to study the different structures of ZrW2-xMoxO8 (0 ≦ x ≦ 1), elucidating the changing rule of the thermal expansion coefficient and the mechanism of the ordered-disordered phase transition. According to Rietveld refinement results, Mo doping causes a decrease in the lattice parameters of the entire system and slows down the transverse motion of the bridge oxygen atoms in the small cell volume, which reduces the negative thermal expansion. As the interaction between W (Mo) and a single coordination oxygen atom weakened, the phase transition temperature decreased. This is because the W(Mo)1O4 and W(Mo)2O4 polyhedron can be flipped more easily via the "ratchet" process due to the lower electronegativity of the Mo atom (2.16 Pauling) compared to that of the W atom (2.36 Pauling). Furthermore, the impact of Mo substitution for W sites on the electronic structure was initially reported through X-ray photoelectron spectroscopy.

Light‐Induced Thin‐Film Transfer Processes Based on Phase Transition of GeSbTe and ITO Sacrificial Layers

AbstractIn the upcoming ubiquitous era, wearable/flexible electronics are spotlighted to get various types of numerous information in real time. Several researchers have investigated flexible materials, and developed diverse thin‐film transfer methods. However, there are some limitations of the intrinsic material unstabilities, and low production yield. Here, light‐induced thin‐film transfer methods are reported by using new transfer mechanism of phase transition in sacrificial materials. Lift‐off conditions with high‐energy laser are delicately optimized by theoretical calculations and experiments to minimize mechanical/thermal damages of the upper thin‐film devices. The selected sacrificial materials of GeSbTe (GST) and indium tin oxide (ITO) with the 300 nm thickness are delaminated from a transparent and rigid glass substrate by irradiating the excimer laser to the surface of the sacrificial layer. The laser‐based exfoliation mechanism of GST and ITO films are comprehended by various material surface analyses. Eventually, flexible oxide thin‐film transistors (TFTs) are successfully demonstrated through light‐induced exfoliation process, showing the usability of the developed transfer technique to future practical applications.

Built-in electric field and strain tunable valley-related multiple topological phase transitions in VSiXN4(X=C,Si,Ge,Sn,Pb) monolayers

Valley-related multiple topological phase transitions have attracted significant attention because they provide significant opportunities for fundamental research and practical applications. Unfortunately, however, there is no real material as of yet that can realize valley-related multiple topological phase transitions. Here, through first-principles calculations and model analysis, we investigate the structural, magnetic, electronic, and topological properties of ${\text{VSi}X\text{N}}_{4}(X=\mathrm{C},\mathrm{Si},\mathrm{Ge},\mathrm{Sn},\mathrm{Pb})$ monolayers. ${\text{VSi}X\text{N}}_{4}$ monolayers are stable and intrinsically ferrovalley materials. Intriguingly, we found that built-in electric field and strain can induce valley-related multiple topological phase transitions in materials from valley semiconductor to valley half-semimetal, to valley quantum anomalous Hall insulator, to valley half-semimetal, and to valley semiconductor (or to valley metal). The nature of the topological phase transition is the built-in electric field and strain-induced band inversion between the ${d}_{xy}/{d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ and ${d}_{{z}^{2}}$ orbitals at $K$ and ${K}^{\ensuremath{'}}$ valleys. Our findings not only reveal the mechanism of multiple topological phase transitions, but they also provide an ideal platform for the multifield manipulating the spin, valley, and topological physics. This will lead to alternative perspectives for spintronic, valleytronic, and topological nanoelectronic applications based on these materials.

Phase transition mechanism of the solid-state reaction of two variable-valence metal oxides: Cobalt and manganese oxides

Due to the state transition of variable-valence ions during the solid-state reaction, the reaction mechavnism is complex. As one of the function materials in supercapacitors and catalysts, there is much research on the property and function mechanism of MnCo2O4. But it’s necessary to study the chemical reaction and a productive method for realizing wide application. In this paper, solid-state reaction method with high efficiency was applied to produce MnCo2O4 and investigated the reaction process of oxides, the formation mechanism of MnCo2O4, respectively. Thermodynamic and roasting experiments of single metal oxides demonstrated the actual stability of MnO2 and Co3O4 in the air. Furthermore, Roasting experiments on different metal oxide systems revealed Mn2O3 and Mn3O4 were the effective reactants of MnCo2O4, which reacted with Co3O4 respectively to produce MnCo2O4. Moreover, the optimum condition of the preparation of MnCo2O4 was determined to be 1150 ℃ with a 90-minute in a 3:2 molar ratio of MnO2 and Co3O4. MnCo2O4 were composed of Mn2+, Mn3+, Co2+, and Co3+, the property of Mn-O and Co-O bonds at 1.50 Å and 1.54 Å all including tetrahedral and octahedral sites with a bond length of 1.9–1.92 Å and 1.93–1.94 Å, respectively. Mn and Co atoms are located at octahedral sites with two coordinated distances: MeOh-MeOh, MeOh-MeTd. The migration behavior of elements in MnO2-Co3O4 diffusion couple was found to manganese move to Co-based and generate a porous MnCo2O4 at the interface. The formation mechanism of spinel-type MnCo2O4 was explained: While Co3O4 was activated, Mn4+ was decomposed to Mn2+ and Mn3+ in the oxidation roasting process. Further, Mn2+ and Mn3+ replaced part of tetrahedral Co2+ and octahedral Co3+ in [Co(2+)][Co(3+)]2O4 to form a spinel-type [Mn(2+)Co(2+)][Mn(3+)Co(3+)]2O4.

Mechanism of phase transition from OLCs with different structures to nPCD at high temperature and high pressure

The molecular dynamics (MD) calculation and experimental research methods were used to study the phase transition from onion-like carbon (OLC) with and without a diamond crystal core to nano-polycrystalline diamond (nPCD) under high temperature and high pressure (HTHP) conditions. The results showed that the transformation from OLC to nPCD was mainly a diffusionless transformation at the heating stage and a diffusional transformation at the cooling stage. There were two main paths for diffusionless transformation from the OLC phase to nPCD. The path (PATH1) was that the diamond grew along the graphite crystal direction [002] with the coherent interface formed by the cubic diamond crystal plane (111) parallel to the graphite crystal plane (002). Another path (PATH2) was that the diamond grew along the graphite crystal direction [120] with the coherent interface formed by the cubic diamond crystal plane (11–1) intersecting the graphite crystal plane (002). The initial path of diffusionless transformation of OLC with and without a diamond core was PATH1 and PATH2, respectively. Increasing the PATH1 phase variable can reduce the sintering conditions of the OLC phase to nPCD. The twin boundary content of nPCD can be improved by increasing the grain size consistency of the OLC and the stacking faults density of the OLC structure.

Efficient Cu2ZnSnSe4 thin film solar cells prepared from an ethanolamine-dimethyl formamide based sulfur/selenium-free solution

Most reported solution processed Cu2ZnSn(S,Se)4 thin film solar cells are fabricated from precursor solution with sulfur source. However, the use of sulfur-containing solution is undesirable from the viewpoint of environment and security due to the release of sulfur-containing harmful gases when drying precursors. Here, a novel sulfur/selenium-free solution method using ethanolamine-dimethyl formamide as solvent was developed for the preparation of Cu2ZnSnSe4 thin films. It was found that Cu-Sn alloy phases were formed in precursor during drying process. The formation and phase transition mechanisms of the Cu-Sn phases were illustrated. The aggregation level of the alloy phases and their distribution in the precursor depend on the drying time. Effects of different drying time on structural, morphological and photoelectric properties of the resulted Cu2ZnSnSe4 films were systematically investigated. The Cu2ZnSnSe4 absorbers exhibit a sandwiched structure or a four-layer structure, which is determined by the drying time of precursor, implying two different grain growth mechanisms. The devices with drying time of 6 min show larger grain size, longer carrier life time, higher external quantum efficiency and better average photovoltaic performance.

Reinforced bonding of Mo-doped MnO2 with ammonium-ion as cathodes for durable aqueous MnO2–Zn batteries

Aqueous rechargeable Zn//MnO2 batteries have attracted extensive research interest owing to their low cost and high energy density. However, the slow reaction kinetics, the disproportionation of the MnO2 cathode, and the irreversible phase transition mechanism considerably restrict their development. Here, we chose Mo-doped α-MnO2 (Mo–MnO2) as the cathode material and proposed a stable N–H⋯O bond-reinforced interaction formed via NH4+ intercalation to stabilize the 2 × 2 tunnel structure of Mo–MnO2. Theoretical and experimental studies were conducted to demonstrate the performance of the cathode. Mn3+ dissolution was effectively inhibited, and lattice distortion did not occur during the proton insertion/removal process, which further improved the cyclic stability of the cathode. Specifically, at a current density of 100 mA g−1, the Mo–MnO2 cathode exhibited a specific capacity of 265.2 mA h g−1, the energy density was 364.3 W h kg−1, and the cathode exhibited excellent cyclic stability. At a current density of 2.0 A g−1, the specific capacity was 95.2% after 1000 cycles. This work provides further insight into the bond interaction between nonmetallic cations in the main materials of electrodes and contributes to the construction of aqueous-based zinc-ion batteries with high energy density and long-term cycling capability.

Laplacian dynamics of convergent and divergent collective behaviors

Collective dynamics is ubiquitous in various physical, biological, and social systems, where simple local interactions between individual units lead to complex global patterns. A common feature of diverse collective behaviors is that the units exhibit either convergent or divergent evolution in their behaviors, i.e. becoming increasingly similar or distinct, respectively. The associated dynamics changes across time, leading to complex consequences on a global scale. In this study, we propose a generalized Laplacian dynamics model to describe both convergent and divergent collective behaviors, where the trends of convergence and divergence compete with each other and jointly determine the evolution of global patterns. We empirically observe non-trivial phase-transition-like phenomena between the convergent and divergent evolution phases, which are controlled by local interaction properties. We also propose a conjecture regarding the underlying phase transition mechanisms and outline the main theoretical difficulties for testing this conjecture. Overall, our framework may serve as a minimal model of collective behaviors and their intricate dynamics.

Doping Effect on the Electronic Structure and Heat-Storage Properties of Ti3O5

It is known that substitution of a small fraction of Ti atoms in Ti3O5 by aliovalent metal atoms alters its heat-storage properties, i.e., β → λ phase-transition enthalpy and temperature, and extends its range of application to, for example, the capture and utilization of waste heat. Heat-storage properties vary depending on the substituting element and its concentration. The exploration of the vast space of possible combinations of these quantities is challenging due to the small energy differences under consideration. Thus, computational approaches which reliably predict heat-storage properties of such defective systems can aid in the screening of potential material candidates for subsequent synthesis. Substituted compounds MxTi3–xO5 with trivalent M = Sc, Al, and Mg have been reported in the literature. Here we present the first thorough study of the doping effect on the electronic structure and the heat-storage properties of Ti3O5 from first principles. Electronic ground states were calculated for all Ti–M substitution positions using the M06 hybrid functional. Doping leads to increased metallic character in both phases, which primarily results from a change in atomic positions and not from the substituting element itself. We applied the r2SCAN-D3 method to the study of heat-storage properties of those materials and found good agreement in phase-transition enthalpies with experimentally recorded data. Calculated phase-transition entropies show larger deviations from experiment. The phase-transition mechanism is studied as a function of the defect concentration by calculating the minimum-energy path. Doping primarily changes the relative energy of both phases and leaves the activation barrier virtually unchanged. Our results suggest that heat-storage systems of this kind are efficient only for M concentrations below 4 atom %.

Studies on the Light-Induced Phase Transition of CsPbBr3 Metal Halide Perovskite Materials.

We investigate the internal mechanism of the light-induced phase transition of CsPbBr3 perovskite materials via density functional theory simulations. Although CsPbBr3 tends to appear in the orthorhombic structure, it can be changed easily by external stimulus. We find that the transition of photogenerated carriers plays the decisive role in this process. When the photogenerated carriers transit from the valence band maximum to conduction band minimum in the reciprocal space, they actually transit from Br ions to Pb ions in the real space, which are taken away by the Br atoms with higher electronegativity from Pb atoms during the initial formation of the CsPbBr3 lattice. The reverse transition of valence electrons leads to the weakening of bond strength, which is proved by our calculated Bader charge, electron localization function, and integral value of COHP results. This charge transition releases the distortion of the Pb-Br octahedral framework and expands the CsPbBr3 lattice, providing possibilities to the phase transition from the orthorhombic structure to tetragonal structure. This phase transition is a self-accelerating positive feedback process, increasing the light absorption efficiency of the CsPbBr3 material, which is of great significance for the widespread promotion and application of the photostriction effect. Our results are helpful to understand the performance of CsPbBr3 perovskite under a light irradiation environment.

Molecular dynamics simulation on phase transition behaviors of R410A liquid film over solid copper surface

Currently, two-phase transition as a preferred heat transfer mode has gained great attention in thermal engineering. However, the phase transition performance of liquid film is highly affected by the components, and the studies of refrigerant mixtures is still needed to be explored in depth. In this paper, molecular dynamics simulation method is employed to study the vaporization processes of R410A mixture under various temperature conditions. Here, R410A liquid film is first heated by the bottom substrate and then is condensed on the upper part of copper surface. The results reveal that only the evaporation phenomenon takes place on the solid wall with temperature below 300 K, while the bubble nucleus appears as temperature rises to 350 K, leading to heat transfer mode converting into explosive boiling. Meanwhile, the phase transition rate performs a positive exponential relationship in terms of heating temperatures. Furthermore, the density, potential energy, and temperature distributions are also analyzed to interpret the simulation results. These indicate that high-temperature is more favorable for breaking the potential restriction and enhancing the heat transfer of explosive boiling. The finding is also helpful to provide significant insights into the nanoscale phase transition and relevant mechanisms of liquid refrigerant mixtures.

Inhibiting in Situ Phase Transition in Ruddlesdenpopper Perovskite Via Tailoring Bond Hybridization for Oxygen Ion Conduction

Owing to the excellent physical and chemical properties, mixed ionic-electronic conducting oxides, especially Ruddlesden-Popper (RP)perovskite oxides, are interesting materials for environment and energy research. Phase transition is a common phenomenon for these materials, which generally exerts a great influence on the properties and functionalities. Element-doping has been recognized as a facile and efficient strategy to improve the oxygen ionic or electronic conductivity or to stabilize the crystal phase structure. However, in-depth understanding of the mechanism of phase transition is still limited so far. Herein, we try to reveal the mechanism of molybdenum substitution in B-site of RP perovskite (Pr2NiO4) to induce the ex-situ collapse and to inhibit the in-situ phase transition. This work not only provides a thorough explanation of the phase transition process based on element doping but also presents a novel high-performance oxygen permeation membrane.

High thermoelectric properties of Cu2Te[sbnd]Ag2Te composite with Fe addition and non-stoichiometric Te

Cu2Te-based materials are a type of superionic conductor belonging to the class of phonon-liquid electron-crystal materials and have achieved high ZT values by doping and nanostructuring. However, it is easy to form copper vacancies in Cu2Te which leads to an excessive carrier concentration and then results in a low Seebeck coefficient. Hence, controlling copper ion migration and optimizing carrier concentration is essential to improve the thermoelectric performance of Cu2Te. This paper reports high-performance Cu2TeAg2Te composite with high application value in the low-middle temperature region, which is achieved by fine tuning the carrier concentration using Fe addition and non-stoichiometric Te, as well as controlling the thermal conductivity of composite. A high ZT of ∼1.2 is obtained in AgCu0.97Fe0.03Te0.96 at a low temperature of 573 K. Meanwhile, the phase transition mechanism of Cu2TeAg2Te and its effect on the thermoelectric transport performance are revealed that go beyond nanostructuring and single-doping, which provides a strong theoretical basis for research and performance improvement of thermoelectric materials in this system.

Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(FeSi)13

and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis. Remarkably, such a transition shows a large spontaneous volume change together with itinerant electron metamagnetic features. While magnetovolume effects are well-established mechanisms driving first-order transitions, purely electronic sources have a long, subtle history and remain poorly understood. Here we apply a disordered local moment picture to quantify electronic and magnetoelastic effects at finite temperature in from first-principles. We obtain results in very good agreement with experiment and demonstrate that the magnetoelastic coupling, rather than purely electronic mechanisms, drives the first-order character and causes at the same time a huge electronic entropy contribution to the caloric response.

Understanding the Insight Mechanism of Chemical-Mechanical Degradation of Layered Co-Free Ni-Rich Cathode Materials: A Review.

Layered Cobalt (Co)-free Nickel (Ni)-rich cathode materials have attracted much attention due to their high energy density and low cost. Still, their further development is hampered by material instability caused by the chemical/mechanical degradation of the material. Although there are numerous doping and modification approaches to improve the stability of layered cathode materials, these approaches are still in the laboratory stage and require further research before commercial application. To fully exploit the potential of layered cathode materials, a more comprehensive theoretical understanding of the underlying issues is necessary, along with active exploration of previously unrevealed mechanisms. This paper presents the phase transition mechanism of Co-free Ni-rich cathode materials, the existing problems, and the state-of-the-art characterization tools employed to study the phase transition. The causes of crystal structure degradation, interfacial instability, and mechanical degradation are elaborated, from the material's crystal structure to its phase transition and atomic orbital splitting. By organizing and summarizing these mechanisms, this paper aims to establish connections among common research problems and to identify future research priorities, thereby facilitating the rapid development of Co-free Ni-rich materials.

Mineralogy and phase transition mechanisms of atmospheric mineral particles: Migration paths, sources, and volatile organic compounds

Inorganic mineral particles play an important role in the formation of atmospheric aerosols in the Sichuan Basin. Atmospheric haze formation is accompanied by the phase transition of mineral particles under high humidity and stable climatic conditions. Backward trajectory analysis was used in this study to determine the migration trajectory of atmospheric mineral particles. Furthermore, Positive matrix factorization (PMF) was used to analyze the sources of atmospheric mineral particles. The phase transition mechanisms of atmospheric mineral particles were studied using ion chromatography, inductively coupled plasma emission spectrometry, total organic carbon analysis, X-ray diffraction, Fourier-transform infrared spectroscopy, scanning electron microscopy coupled with energy dispersive spectrometry, and grand canonical Monte Carlo methods. Three migration and phase transition paths were identified for the mineral particles. Sources of atmospheric mineral particles included combustion, vehicle emissions, industrial emissions, agricultural sources, and mineral dust. The main mineral phases in atmospheric particles, calcite and dolomite, were transformed into gypsum, and muscovite may be transformed into kaolinite. The phase transition of mineral particles seriously affects the formation of aerosols and worsens haze. Typically, along the Nanchong-Suining-Neijiang-Zigong-Yibin path, calcite is converted into gypsum under the influence of man-made inorganic pollution gases, which worsen the haze conditions and cause slight air pollution for 3–5 days. However, along the Guangyuan-Mianyang-Deyang-Chengdu-Meishan-Ya'an path, anthropogenic volatile organic compounds (VOCs) hindered gypsum formation from dolomite. Furthermore, dolomite and VOCs formed stable adsorption systems (system energies from −0.41 to −4.76 eV, long bonds from 0.20 to 0.24 nm). The adsorption system of dolomite and m/p-xylene, with low system energy (−1.46 eV/−1.33 eV) and significant correlation (r2 = 0.991, p < 0.01), was the main cause of haze formation. Consequently, calcite gypsification and dolomite–-VOC synergism exacerbated regional haze conditions. This study provides a theoretical reference for the mechanism of aerosol formation in basin climates.

Abrupt change reflected by the van Hove singularity in the optical spectra of CaMn2P2

The trigonal CaAl2Si2-type structure CaMn2P2 has been reported undergoing an exotic first order phase transition at the critical temperature T K. In this paper, we present the optical spectra for the ab-plane of CaMn2P2 single crystal from 300 K to 10 K for the first time. In the real part of the optical conductivity spectra σ 1(ω), a direct gap could be determined at all temperatures without any Drude term visible, i.e., the sample goes through the first order phase transition from one insulator state to the other insulator state. At higher energy, an asymmetric sharp interband transition peak appears in all σ 1(ω) spectra, which indicates a divergence of the joint density of states. This sharp peak could be well described by the two dimensional van Hove singularity function. In particular, this peak is very sensitive to the first order phase transition, especially the peak position E whose the most prominent blue shift occurs only when the first order transition happens. Our data and analysis reveal that the first order phase transition leads to a weak partial re-normalization of the band structure. Our study will be useful in further investigations about the mechanism of the first order phase transition in the insulator.

Preparation and photoluminescence properties of perovskite Cs4PbBr6/CsPbBr3 quantum dots integrated into lithium-borosilicate glass

Quantum dots (QDs), like all inorganic perovskite cesium lead bromide Cs4PbBr6 and CsPbBr3, have shown potential as multifunctional optoelectronic materials. However, their lack of stability precludes any further practical uses from being developed. Glass as a carrier can effectively resolve these problems while retaining excellent luminescent properties. Herein, a novel perovskite Cs4PbBr6/CsPbBr3 QDs embedded in lithium borosilicate glass was prepared. The phase transition mechanism of Cs4PbBr6/CsPbBr3-based QDs in lithium-borosilicate glass with varying concentrations of Li2O was investigated. Increases in the size and quantity of QDs with increasing contents of Li2O were analyzed using transmission electron microscopy (TEM). A narrow photoluminescence (PL) emission band was observed, with a substantial emission intensity shift and a red-shifted luminescence peak. After 30 days of immersion in water, the QDs maintained approximately 84% of their luminescence intensity. According to the results, the perovskite Cs4PbBr6/CsPbBr3 QDs embedded into lithium borosilicate glass have promising future applications in display technology.

Theoretical investigations on elastic properties, phase stability, and magnetism in Ni2Mn-based all- d−metal Heusler compounds

The elastic properties, phase stability, and magnetism and correlations among them in all-$d\text{\ensuremath{-}}\mathrm{metal}$ Heusler compounds, i.e., ${\mathrm{Ni}}_{2}\mathrm{Mn}T$ ($T=\mathrm{Sc}$, Ti, V, Cr, Y, Zr, Nb, Mo, Hf, Ta, and W) were systematically investigated by first-principles calculations. The results indicated that ${\mathrm{Ni}}_{2}\mathrm{Mn}T$ compounds were not fully consistent with the conventional atomic preferential occupation rule in the Heusler family. Within the scope of Heusler structures, ${\mathrm{Ni}}_{2}\mathrm{Mn}T$ compounds containing early transition metal atoms preferred $L{2}_{1}\text{-type}$ structure, while those with late transition metal atoms were relatively stable in ${\mathrm{Hg}}_{2}\mathrm{CuTi}\text{\ensuremath{-}}\mathrm{type}$ structure. In $d\text{\ensuremath{-}}d$ interatomic hybridization-controlled all-$d\text{\ensuremath{-}}\mathrm{metal} {\mathrm{Ni}}_{2}\mathrm{Mn}T$ Heusler compounds, the atomic radius determined the lattice sizes. Owing to the strong couplings among elastic parameters, phonon modes, and electronic structure, the most likely martensitic phase transition could be expected in weakly magnetic ${\mathrm{Ni}}_{2}\mathrm{Mn}T$ compounds with late transition metal atoms. By applying hydrostatic pressure or imposing chemical pressure via adjusting the composition of Ti in an off-stoichiometric Ni-Mn-Ti system, magnetism was weakened, and the suppressed martensitic phase transition could be re-evoked. In this paper, we also revealed that experimentally observed antiferromagnetism in ${\mathrm{Ni}}_{2}\mathrm{MnTi}$ originated from the arrest of the atomic diffusion process during the transition from the high-temperature chemically disordered paramagnetic state to the low-temperature chemically and magnetically ordered ferromagnetic state, which resulted in the formation of an intermediate metastable and partially disordered antiferromagnetic phase. Comparatively, ${\mathrm{Ni}}_{2}\mathrm{Mn}T$ compounds with early transition metals showed better ductility. In representative ${\mathrm{Ni}}_{2}\mathrm{MnY}$ and ${\mathrm{Ni}}_{2}\mathrm{MnTa}$, it was found that nondirectional $d\text{\ensuremath{-}}d$ interatomic hybridization became prevailing and helped establish the metal bonding character, which consequently enhanced the ductility. This paper can provide more insight into understanding the mechanism of martensitic phase transition and the origin of experimental anomalous magnetic states as well as the scheme to design multiple functional magnetic materials with outstanding ductility in the all-$d\text{\ensuremath{-}}\mathrm{metal}$ Heusler family. Experimentally observed exceptional multicaloric effects in Ni-Mn-based compounds with outstanding mechanical properties make all-$d\text{\ensuremath{-}}\mathrm{metal}$ Heusler compounds attractive for potential solid-state refrigeration application.